Showing metabocard for N-Methyltyramine (BMDB0003633)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:05:37 UTC
Update Date2020-04-22 15:12:36 UTC
BMDB IDBMDB0003633
Secondary Accession Numbers
  • BMDB03633
Metabolite Identification
Common NameN-Methyltyramine
DescriptionN-Methyltyramine, also known as NMT, belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. N-Methyltyramine is a very strong basic compound (based on its pKa). N-Methyltyramine exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Hydroxy-N-methylphenethylamineChEBI
Methyl-4-tyramineChEBI
p-(2-Methylaminoethyl)phenolChEBI
4-(2-(Methylamino)ethyl)-phenolHMDB
4-(2-Methylaminoethyl)phenolHMDB
4-[2-(Methylamino)ethyl]-phenolHMDB
4-[2-(Methylamino)ethyl]phenolHMDB
Methyl tyramineHMDB
N-Methyl-p-tyramineHMDB
N-MethyltyraminiumHMDB
NMTHMDB
p-(2-(Methylamino)ethyl)phenolHMDB
p-[2-(Methylamino)ethyl]-phenolHMDB
{p-[2-(methylamino)ethyl]phenol}HMDB
N-MethyltyrosamineHMDB
Methyl-4-tyramine hydrochlorideHMDB
Methyl-4-tyramine hydrobromideHMDB
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name4-[2-(methylamino)ethyl]phenol
Traditional NameN-methyltyramine
CAS Registry Number370-98-9
SMILES
CNCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
InChI KeyAXVZFRBSCNEKPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
LogP1.455Not Available
Predicted Properties
PropertyValueSource
logP0.48ALOGPS
logP0.96ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.54ChemAxon
pKa (Strongest Basic)9.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.04 m³·mol⁻¹ChemAxon
Polarizability17.42 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 IDHMDB0003633
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000435
KNApSAcK IDC00027432
Chemspider ID9345
KEGG Compound IDC02442
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Methyltyramine
METLIN IDNot Available
PubChem Compound9727
PDB IDNot Available
ChEBI ID17458
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available