NAV

Bis(6-aminohexyl)amine

Identification

Generic Name
Bis(6-aminohexyl)amine
DrugBank Accession Number
DB04684
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.3788
Monoisotopic: 215.236147943
Chemical Formula
C12H29N3
Synonyms
  • Dihexylenetriamine
  • N-(6-Aminohexyl)-1,6-hexanediamine
External IDs
  • NSC-92231
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylamines
Alternative Parents
Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine / Primary amine / Secondary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BID902UF5V
CAS number
143-23-7
InChI Key
MRNZSTMRDWRNNR-UHFFFAOYSA-N
InChI
InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
IUPAC Name
bis(6-aminohexyl)amine
SMILES
NCCCCCCNCCCCCCN

References

Synthesis Reference

Robert A. Smiley, "Preparation of bis(hexamethylene)triamine." U.S. Patent US4906783, issued July, 1986.

US4906783
General References
Not Available
PubChem Compound
8924
PubChem Substance
46507515
ChemSpider
8582
BindingDB
50032501
ChEMBL
CHEMBL318516
ZINC
ZINC000001598087
PDBe Ligand
DRE
PDB Entries
1z6l

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.21 mg/mLALOGPS
logP1.86ALOGPS
logP1.15Chemaxon
logS-3ALOGPS
pKa (Strongest Basic)10.95Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area64.07 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity68.02 m3·mol-1Chemaxon
Polarizability29.03 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9473
Blood Brain Barrier+0.844
Caco-2 permeable+0.8049
P-glycoprotein substrateSubstrate0.5054
P-glycoprotein inhibitor INon-inhibitor0.9453
P-glycoprotein inhibitor IINon-inhibitor0.7868
Renal organic cation transporterNon-inhibitor0.5994
CYP450 2C9 substrateNon-substrate0.9027
CYP450 2D6 substrateNon-substrate0.5119
CYP450 3A4 substrateNon-substrate0.8446
CYP450 1A2 substrateNon-inhibitor0.6544
CYP450 2C9 inhibitorNon-inhibitor0.9179
CYP450 2D6 inhibitorNon-inhibitor0.9598
CYP450 2C19 inhibitorNon-inhibitor0.8966
CYP450 3A4 inhibitorNon-inhibitor0.9586
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9477
Ames testNon AMES toxic0.8509
CarcinogenicityNon-carcinogens0.6187
BiodegradationReady biodegradable0.5206
Rat acute toxicity2.6076 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6941
hERG inhibition (predictor II)Non-inhibitor0.8069
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-2d9bfbeacd9ee8785fbe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-ae5c7ca5c1a858a58784
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-4950000000-a8b095b05ef69c9043b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-2c2b5bc7cc8605ed986e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-139202d513f48c1b403b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-0c7872fdf24f46235965
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.9782928
predicted
DarkChem Lite v0.1.0
[M-H]-151.75804
predicted
DeepCCS 1.0 (2019)
[M+H]+168.9406928
predicted
DarkChem Lite v0.1.0
[M+H]+155.70268
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.4504928
predicted
DarkChem Lite v0.1.0
[M+Na]+165.23134
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52