Showing metabocard for 3,4-Dimethoxyphenylethylamine (BMDB0096131)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:42 UTC
Update Date2020-04-22 18:56:15 UTC
BMDB IDBMDB0096131
Secondary Accession Numbers
  • BMDB96131
Metabolite Identification
Common Name3,4-Dimethoxyphenylethylamine
Description3,4-Dimethoxyphenylethylamine, also known as 3,4-dimethoxybenzeneethanamine or 3,4-dimethoxydopamine, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxyphenylethylamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3,4-Dimethoxy-phenyl)-ethylamineChEBI
3,4-Di-O-methyldopamineChEBI
3,4-Dimethoxy-beta-phenylethylamineChEBI
3,4-DimethoxybenzeneethanamineChEBI
3,4-DimethoxydopamineChEBI
3,4-DimethoxyphenethylamineChEBI
beta-(3,4-Dimethyoxyphenyl)ethylamineChEBI
DimethoxydopamineChEBI
DimethoxyphenylethylamineChEBI
DimethylmescalineChEBI
DIMPEAChEBI
DMPEAChEBI
Dopamine dimethyl etherChEBI
HomoveratrylamineChEBI
O,O-DimethyldopamineChEBI
3,4-Dimethoxy-b-phenylethylamineGenerator
3,4-Dimethoxy-β-phenylethylamineGenerator
b-(3,4-Dimethyoxyphenyl)ethylamineGenerator
Β-(3,4-dimethyoxyphenyl)ethylamineGenerator
2-(3,4-Dimethoxyphenyl)ethanamineHMDB
2-(3,4-Dimethoxyphenyl)ethanamine (acd/name 4.0)HMDB
2-(3,4-Dimethoxyphenyl)ethylamineHMDB
2-(3,4-Dimethoxyphenyl)ethylamine (acd/name 4.0)HMDB
3, 4-Dimethoxy-beta-phenethylamineHMDB
3, 4-Dimethoxy-beta-phenylethylamineHMDB
3, 4-DimethoxybenzeneethanamineHMDB
3, 4-DimethoxyphenethylamineHMDB
3, 4-Dimethoxyphenylethylamine(base)HMDB
3,4-Dimethoxy-benzeneethanamineHMDB
3,4-Dimethoxy-benzenethanamineHMDB
3,4-Dimethoxy-beta-phenethylamineHMDB
3,4-Dimethoxy-phenethylamineHMDB
3,4-DimethoxypheneethylamineHMDB
3,4-Dimethoxyphenylethylamine(base)HMDB
beta-(3,4-Dimethoxyphenyl)ethylamineHMDB
DMPEHMDB
Chemical FormulaC10H15NO2
Average Molecular Weight181.2316
Monoisotopic Molecular Weight181.110278729
IUPAC Name2-(3,4-dimethoxyphenyl)ethan-1-amine
Traditional Namedimethoxyphenylethylamine
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(CCN)C=C1
InChI Identifier
InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
InChI KeyANOUKFYBOAKOIR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenethylamine
  • Phenoxy compound
  • Anisole
  • 2-arylethylamine
  • Phenol ether
  • Alkyl aryl ether
  • Aralkylamine
  • Ether
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.9ALOGPS
logP1.07ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)9.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.21 m³·mol⁻¹ChemAxon
Polarizability20.18 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 IDHMDB0041806
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111666
KNApSAcK IDC00042105
Chemspider ID8114
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,4-dimethoxyphenethylamine
METLIN IDNot Available
PubChem Compound8421
PDB IDNot Available
ChEBI ID136995
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available