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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:40:09 UTC
Update Date2019-01-11 20:01:54 UTC
HMDB IDHMDB0041806
Secondary Accession Numbers
  • HMDB41806
Metabolite Identification
Common Name3,4-Dimethoxyphenylethylamine
Description3,4-dimethoxyphenylethylamine belongs to the family of Catecholamines and Derivatives. These are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution[1].
Structure
Data?1547236914
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 Number120-20-7
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
DescriptionThis compound 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
Disposition

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point163 - 165 °CNot Available
Water SolubilityNot AvailableNot Available
LogP0.77Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-e258dc3dc0a069f89bd5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-120c686cfb57062addf9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-8900000000-7b3bb96b7d3241d758d7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-e258dc3dc0a069f89bd5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-120c686cfb57062addf9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-8900000000-7b3bb96b7d3241d758d7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-6900000000-38d3389596ede8e365b3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0900000000-adbc40a8a0427b3f3fceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0900000000-25ceec6a941bb2399272JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9a1f680719d4d377cf0cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-7900000000-ea4cd6aaee62c9a9dcf0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5499743e5a06328defcdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-0ca8775e2ab7549a7dd6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-f6e4dbf7311ac479604dJSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
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