Showing Compound Benzylamine (FDB012059)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2019-11-26 03:06:05 UTC

Primary ID

FDB012059

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzylamine

Description

Benzylamine, also known as moringine or a-aminotoluene, 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. Benzylamine is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), and cabbages (Brassica oleracea var. capitata) and in a lower concentration in wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and apples (Malus pumila). Benzylamine has also been detected, but not quantified in, several different foods, such as savoy cabbages (Brassica oleracea var. sabauda), cucurbita (Cucurbita), dandelions (Taraxacum officinale), nances (Byrsonima crassifolia), and common wheats (Triticum aestivum). This could make benzylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzylamine.

CAS Number

100-46-9

Structure

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

Synonyms

Synonym	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
(aminomethyl)benzene	biospider
(phenylmethyl)amine	biospider
α-aminotoluene	biospider
«omega»-aminotoluene	biospider
1-phenylmethanamine	biospider
1utj	biospider
1utn	biospider
2bza	biospider
Alpha-aminotoluene	biospider
Benzenemethanamine, 9CI	db_source
Laquo omegaraquo -aminotoluene	HMDB
N-benzylamine	biospider
α-aminotoluene	Generator

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H9N

IUPAC name

phenylmethanamine

InChI Identifier

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

InChI Key

WGQKYBSKWIADBV-UHFFFAOYSA-N

Isomeric SMILES

NCC1=CC=CC=C1

Average Molecular Weight

107.1531

Monoisotopic Molecular Weight

107.073499293

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 78.46%; H 8.47%; N 13.07%	DFC
Melting Point	10 oC
Boiling Point	Bp12 90°	DFC
Experimental Water Solubility	1000 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	1.09	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 8.82 (20°, 60% dioxan aq.)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d194 0.98	DFC
Refractive Index	n20D 1.5401	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-8900000000-7ef28c10b30a125e9a04	2015-03-01	View Spectrum
GC-MS	Benzylamine, 2 TMS, GC-MS Spectrum	splash10-01p9-4920000000-0f4ada396b9bee541485	Spectrum
GC-MS	Benzylamine, non-derivatized, GC-MS Spectrum	splash10-0a6r-9600000000-76805d0c1bcba470e1e9	Spectrum
GC-MS	Benzylamine, non-derivatized, GC-MS Spectrum	splash10-0a6r-9500000000-3b232f493a2c14360f5f	Spectrum
GC-MS	Benzylamine, non-derivatized, GC-MS Spectrum	splash10-0a6r-9700000000-7e253eff483b8a31ec7a	Spectrum
GC-MS	Benzylamine, non-derivatized, GC-MS Spectrum	splash10-01p9-4920000000-0f4ada396b9bee541485	Spectrum
GC-MS	Benzylamine, non-derivatized, GC-MS Spectrum	splash10-000i-3920000000-24949e7f9e479e44f96a	Spectrum
Predicted GC-MS	Benzylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9400000000-012edeef3ad21b1f83fd	Spectrum
Predicted GC-MS	Benzylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-864a48552fea562fc370	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-8427480b81d41b80571e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-10b0a2c3d32b9a216fb0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-eae6015976352ec30df3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f5b6e01ed535982c3a2f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-546d86dcbfb4752d0739	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f81d8a7234ccf1e8d6b7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f49cbaea9ee4d92d9d2d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-1180a5ab497a1bedf753	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00kf-9000000000-df34f470ef53726c9f4c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0900000000-de01e2fbc1afc209a498	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9000000000-79ff95be504a5efad264	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0006-9000000000-5dca33a19b0cd29583ff	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-0006-9000000000-a252dadec22c2a6b26b8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-8427480b81d41b80571e	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2ea49c7261b19840449d	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-4c1b78093f6f02248c71	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1029-9100000000-ae7d6de0223ba67982ac	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-aabc088d9596196c825a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-9f49843e6a51d164a115	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-bc7bd1bfabbb6f8aff5b	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum