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Record Information
Version1.0
Creation Date2018-06-25 21:46:53 UTC
Update Date2020-04-22 15:51:16 UTC
MCDB ID BMDB0062051
Secondary Accession Numbers
  • BMDB62051
Metabolite Identification
Common NameBenzylamine
DescriptionBenzylamine, also known as a-aminotoluene or moringine, 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 exists as a liquid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.
Structure
Thumb
Synonyms
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
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0033871
DrugBank IDDB02464
Phenol Explorer Compound IDNot Available
FoodDB 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)Download (PDF)
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 ]