Benzylamine

Identification

Name
Benzylamine
Accession Number
DB02464  (EXPT00400)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
A1O31ROR09
CAS number
100-46-9
Weight
Average: 107.1531
Monoisotopic: 107.073499293
Chemical Formula
C7H9N
InChI Key
WGQKYBSKWIADBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
IUPAC Name
phenylmethanamine
SMILES
NCC1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-2Not AvailableHuman
UTrypsin-1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Richard A. Plunkett, Jerry L. Neff, Timothy A. Bemish, "Process for the production of benzylamine and dibenzylamine." U.S. Patent US4163025, issued May, 1971.

US4163025
General References
Not Available
External Links
Human Metabolome Database
HMDB0033871
KEGG Compound
C15562
PubChem Compound
7504
PubChem Substance
46507683
ChemSpider
7223
BindingDB
10999
ChEBI
40538
ChEMBL
CHEMBL522
HET
ABN
Wikipedia
Benzylamine
PDB Entries
1n6x / 1n6y / 1utj / 1utn / 2bza / 2eus / 2hxc / 3nzj / 3nzw / 3nzx
show 8 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)10 °CPhysProp
boiling point (°C)185 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.09HANSCH,C ET AL. (1995)
pKa9.33 (at 25 °C)WEAST,RC (1985)
Predicted Properties
PropertyValueSource
Water Solubility9.71 mg/mLALOGPS
logP0.9ALOGPS
logP1.1ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.53 m3·mol-1ChemAxon
Polarizability12.32 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9926
Blood Brain Barrier+0.9382
Caco-2 permeable+0.8407
P-glycoprotein substrateNon-substrate0.8225
P-glycoprotein inhibitor INon-inhibitor0.9845
P-glycoprotein inhibitor IINon-inhibitor0.9601
Renal organic cation transporterNon-inhibitor0.6882
CYP450 2C9 substrateNon-substrate0.8819
CYP450 2D6 substrateNon-substrate0.6766
CYP450 3A4 substrateNon-substrate0.8479
CYP450 1A2 substrateInhibitor0.8224
CYP450 2C9 inhibitorInhibitor0.5721
CYP450 2D6 inhibitorNon-inhibitor0.8321
CYP450 2C19 inhibitorNon-inhibitor0.7125
CYP450 3A4 inhibitorNon-inhibitor0.8658
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.679
Ames testNon AMES toxic0.9473
CarcinogenicityNon-carcinogens0.5871
BiodegradationReady biodegradable0.6776
Rat acute toxicity2.3096 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8813
hERG inhibition (predictor II)Non-inhibitor0.8996
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-01p9-4920000000-0f4ada396b9bee541485
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9600000000-76805d0c1bcba470e1e9
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9500000000-3b232f493a2c14360f5f
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9700000000-7e253eff483b8a31ec7a
GC-MS Spectrum - GC-MSGC-MSsplash10-01p9-4920000000-0f4ada396b9bee541485
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-3920000000-24949e7f9e479e44f96a
Mass Spectrum (Electron Ionization)MSsplash10-0a4i-8900000000-7ef28c10b30a125e9a04
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-2ea49c7261b19840449d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-4c1b78093f6f02248c71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1029-9100000000-ae7d6de0223ba67982ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-aabc088d9596196c825a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-9f49843e6a51d164a115
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-bc7bd1bfabbb6f8aff5b
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-79ff95be504a5efad264
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-79ff95be504a5efad264
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-79ff95be504a5efad264
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-864a48552fea562fc370
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-79ff95be504a5efad264
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-8427480b81d41b80571e
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-10b0a2c3d32b9a216fb0
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-eae6015976352ec30df3
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-f5b6e01ed535982c3a2f
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-546d86dcbfb4752d0739
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-f81d8a7234ccf1e8d6b7
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-f49cbaea9ee4d92d9d2d
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-1180a5ab497a1bedf753
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-00kf-9000000000-df34f470ef53726c9f4c
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-0900000000-de01e2fbc1afc209a498
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Aralkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Phenylmethylamine / Benzylamine / Aralkylamine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organonitrogen compound / Primary aliphatic amine / Amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aralkylamine, primary amine (CHEBI:40538)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
In the ileum, may be involved in defensin processing, including DEFA5.
Gene Name
PRSS2
Uniprot ID
P07478
Uniprot Name
Trypsin-2
Molecular Weight
26487.55 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Details
2. Trypsin-1
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:18