ContaminantDB: Benzylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:54:57 UTC

Update Date

2016-11-09 01:13:53 UTC

Accession Number

CHEM008914

Identification

Common Name

Benzylamine

Class

Small Molecule

Description

A primary amine compound having benzyl as the N-substituent. It has been isolated from Moringa oleifera (horseradish tree).

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(Aminomethyl)benzene	ChEBI
(Phenylmethyl)amine	ChEBI
alpha-Aminotoluene	ChEBI
Benzenemethanamine	ChEBI
Monobenzylamine	ChEBI
Moringine	ChEBI
N-Benzylamine	ChEBI
Omega-aminotoluene	ChEBI
a-Aminotoluene	Generator
Α-aminotoluene	Generator
Benzylamine hydrobromide	MeSH
Benzylamine hydrochloride	MeSH
Benzylamine monosulfate	MeSH
.omega.-aminotoluene	HMDB
1-Phenylmethanamine	HMDB
1Utj	HMDB
1Utn	HMDB
2Bza	HMDB
ABN	HMDB
Aminotoluene	HMDB
Benzenemethanamine, 9ci	HMDB
laquo omegaraquo -Aminotoluene	HMDB
Phenylmethanamine	HMDB
Quadrapure(TM) benzylamine	HMDB
Quadrapure(TM) bza	HMDB
Sumine 2005	HMDB
Sumine 2006	HMDB
Toluene,alpha-amino	HMDB

Chemical Formula

C₇H₉N

Average Molecular Mass

107.153 g/mol

Monoisotopic Mass

107.073 g/mol

CAS Registry Number

100-46-9

IUPAC Name

phenylmethanamine

Traditional Name

benzylamine

SMILES

NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

InChI Key

WGQKYBSKWIADBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines 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

Substituents

Phenylmethylamine
Benzylamine
Aralkylamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aralkylamine (CHEBI:40538 )
primary amine (CHEBI:40538 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.71 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.53 m³·mol⁻¹	ChemAxon
Polarizability	12.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-01p9-4920000000-0f4ada396b9bee541485	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9600000000-76805d0c1bcba470e1e9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9500000000-3b232f493a2c14360f5f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9700000000-7e253eff483b8a31ec7a	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-01p9-4920000000-0f4ada396b9bee541485	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-3920000000-24949e7f9e479e44f96a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9400000000-012edeef3ad21b1f83fd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-864a48552fea562fc370	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-8427480b81d41b80571e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-10b0a2c3d32b9a216fb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-eae6015976352ec30df3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f5b6e01ed535982c3a2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-546d86dcbfb4752d0739	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f81d8a7234ccf1e8d6b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f49cbaea9ee4d92d9d2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-1180a5ab497a1bedf753	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00kf-9000000000-df34f470ef53726c9f4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0900000000-de01e2fbc1afc209a498	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9000000000-79ff95be504a5efad264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0006-9000000000-5dca33a19b0cd29583ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-0006-9000000000-a252dadec22c2a6b26b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-8427480b81d41b80571e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2ea49c7261b19840449d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-4c1b78093f6f02248c71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1029-9100000000-ae7d6de0223ba67982ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-aabc088d9596196c825a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-9f49843e6a51d164a115	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-bc7bd1bfabbb6f8aff5b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-8900000000-7ef28c10b30a125e9a04	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum