Showing metabocard for Vanillylamine (BMDB0012309)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:52 UTC
Update Date2020-04-22 15:49:35 UTC
BMDB IDBMDB0012309
Secondary Accession Numbers
  • BMDB12309
Metabolite Identification
Common NameVanillylamine
DescriptionVanillylamine belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a significant number of articles have been published on Vanillylamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Hydroxy-3-methoxybenzylamineChEBI
Vanillylamine hydrochlorideMeSH
(3-Methoxy-4-hydroxyphenyl)methylamineHMDB
(4-Hydroxy-3-methoxyphenyl)methanamineHMDB
3-Methoxy-4-hydroxybenzylamineHMDB
4-Aminomethyl-2-methoxy-phenolHMDB
a-amino-2-Methoxy-P-cresolHMDB
alpha-amino-2-Methoxy-P-cresolHMDB
Chemical FormulaC8H11NO2
Average Molecular Weight153.1784
Monoisotopic Molecular Weight153.078978601
IUPAC Name4-(aminomethyl)-2-methoxyphenol
Traditional Namevanillylamine
CAS Registry Number1196-92-5
SMILES
COC1=CC(CN)=CC=C1O
InChI Identifier
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
InChI KeyWRPWWVNUCXQDQV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Anisole
  • Benzylamine
  • Phenol ether
  • Phenylmethylamine
  • Methoxybenzene
  • Phenoxy compound
  • Aralkylamine
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.37Predicted by ALOGPS
Predicted Properties
PropertyValueSource
logP-0.37ALOGPS
logP0.2ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)10.1ChemAxon
pKa (Strongest Basic)9.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.98 m³·mol⁻¹ChemAxon
Polarizability16.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012309
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028931
KNApSAcK IDC00053891
Chemspider ID64127
KEGG Compound IDC16666
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVanillylamine
METLIN IDNot Available
PubChem Compound70966
PDB IDNot Available
ChEBI ID46958
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available