Showing metabocard for Benzylamine (BMDB0062051)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:46:53 UTC
Update Date2020-04-22 15:51:16 UTC
BMDB IDBMDB0062051
Secondary Accession Numbers
  • BMDB62051
Metabolite Identification
Common NameBenzylamine
DescriptionBenzylamine, 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. Based on a literature review a significant number of articles have been published on Benzylamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(Aminomethyl)benzeneChEBI
(Phenylmethyl)amineChEBI
alpha-AminotolueneChEBI
BenzenemethanamineChEBI
MonobenzylamineChEBI
MoringineChEBI
N-BenzylamineChEBI
Omega-aminotolueneChEBI
a-AminotolueneGenerator
Α-aminotolueneGenerator
Benzylamine hydrobromideMeSH
Benzylamine hydrochlorideMeSH
Benzylamine monosulfateMeSH
.omega.-aminotolueneHMDB
1-PhenylmethanamineHMDB
1UtjHMDB
1UtnHMDB
2BzaHMDB
ABNHMDB
AminotolueneHMDB
Benzenemethanamine, 9ciHMDB
laquo omegaraquo -AminotolueneHMDB
PhenylmethanamineHMDB
Quadrapure(TM) benzylamineHMDB
Quadrapure(TM) bzaHMDB
Sumine 2005HMDB
Sumine 2006HMDB
Toluene,alpha-aminoHMDB
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Namephenylmethanamine
Traditional Namebenzylamine
CAS Registry Number100-46-9
SMILES
NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChI KeyWGQKYBSKWIADBV-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point10 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
LogP1.09Not Available
Predicted Properties
PropertyValueSource
logP0.9ALOGPS
logP1.1ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
HMDB IDHMDB0033871
DrugBank IDDB02464
Phenol Explorer Compound IDNot Available
FooDB IDFDB012059
KNApSAcK IDC00043309
Chemspider ID7223
KEGG Compound IDC15562
BioCyc IDBENZYLAMINE
BiGG IDNot Available
Wikipedia LinkBenzylamine
METLIN IDNot Available
PubChem Compound7504
PDB IDABN
ChEBI ID40538
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]