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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-e258dc3dc0a069f89bd5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-120c686cfb57062addf9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-8900000000-7b3bb96b7d3241d758d7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-e258dc3dc0a069f89bd5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-7900000000-120c686cfb57062addf9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-8900000000-7b3bb96b7d3241d758d7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-6900000000-38d3389596ede8e365b3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0900000000-adbc40a8a0427b3f3fceView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0gb9-1900000000-378f4a1c05d1e1ae78afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0900000000-25ceec6a941bb2399272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9a1f680719d4d377cf0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-7900000000-ea4cd6aaee62c9a9dcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5499743e5a06328defcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-0ca8775e2ab7549a7dd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-f6e4dbf7311ac479604dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ae9b23b219381cfbd573View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0900000000-1d498454bd777cb50d22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9600000000-588efb293ab7f45b2f0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-768c86e8875032c5d486View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-f77b2997745c83d2f0e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-4900000000-4be1f0b7a8cf6ab03b8bView in MoNA
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