Butylamine

Identification

Name
Butylamine
Accession Number
DB03659  (EXPT02080)
Type
Small Molecule
Groups
Experimental
Description

Butylamine is an organic compound, specifically, an amine. This colourless liquid is one of the four isomeric amines of butane, the others being sec-butylamine, tert-butylamine and isobutylamine. At standard temperature and pressure, n-butylamine is a liquid having the fishy, ammonia-like odor common to amines. The liquid acquires a yellow colour upon storage in air. It is soluble in all organic solvents. [Wikipedia]

Structure
Thumb
Synonyms
  • 1-aminobutane
  • 1-butanamine
  • n-butylamine
External IDs
FEMA NO. 3130 / NSC-8029
Categories
UNII
N2QV60B4WR
CAS number
109-73-9
Weight
Average: 73.1368
Monoisotopic: 73.089149357
Chemical Formula
C4H11N
InChI Key
HQABUPZFAYXKJW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
IUPAC Name
butan-1-amine
SMILES
CCCCN

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCandidapepsin-2Not AvailableYeast
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

Oral rat LD50 is 366 mg/kg.

Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Andrew P. Dunlop, "Bis(hydroxymethylfurfuryl)butylamine and method of preparation." U.S. Patent US4219485, issued July, 1979.

US4219485
General References
Not Available
External Links
Human Metabolome Database
HMDB31321
PubChem Compound
8007
PubChem Substance
46508030
ChemSpider
7716
ChEBI
43799
ChEMBL
CHEMBL13968
HET
LYT
Wikipedia
N-Butylamine
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Download (76.7 KB)

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
Liquid
Experimental Properties
PropertyValueSource
melting point (°C)-49.1 °CPhysProp
boiling point (°C)77 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.97HANSCH,C ET AL. (1995)
pKa10.8 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility80.7 mg/mLALOGPS
logP0.85ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.79 m3·mol-1ChemAxon
Polarizability9.66 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9587
Caco-2 permeable+0.8242
P-glycoprotein substrateNon-substrate0.6145
P-glycoprotein inhibitor INon-inhibitor0.9077
P-glycoprotein inhibitor IINon-inhibitor0.9415
Renal organic cation transporterNon-inhibitor0.7416
CYP450 2C9 substrateNon-substrate0.8673
CYP450 2D6 substrateSubstrate0.6591
CYP450 3A4 substrateNon-substrate0.7738
CYP450 1A2 substrateNon-inhibitor0.6954
CYP450 2C9 inhibitorNon-inhibitor0.9072
CYP450 2D6 inhibitorNon-inhibitor0.7098
CYP450 2C19 inhibitorNon-inhibitor0.8807
CYP450 3A4 inhibitorNon-inhibitor0.9245
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8873
Ames testNon AMES toxic0.9317
CarcinogenicityCarcinogens 0.5632
BiodegradationReady biodegradable0.8994
Rat acute toxicity2.2694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8976
hERG inhibition (predictor II)Non-inhibitor0.8477
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)
Download (7.17 KB)
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4b
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-1879b6b6042c35ccc03f
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-ffebea123990592a7025
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00g0-2900000000-08dcf554fdfda22b7677
Mass Spectrum (Electron Ionization)MSsplash10-001i-9000000000-33670ea030c4f9fdcb56
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-e971eb6213fbbcdbebc1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-13cd1b981459d1464b45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-892581d9b313376bd450
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-8f6e8b26790abb96cc35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-7347eb3d23833d6922ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-1ccf3d752b3d03f1b4bc
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-9000000000-0b7e033b11fa47eb4915
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Monoalkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Organopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary aliphatic amine (CHEBI:43799 ) / a small molecule (BUTYLAMINE )

Targets

Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Drug binding
Specific Function
Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrad...
Gene Name
SAP2
Uniprot ID
P0DJ06
Uniprot Name
Candidapepsin-2
Molecular Weight
42315.655 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 ]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:25