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Showing Compound 3,4-Dimethoxyphenylethylamine (FDB111666)

Record Information
Version1.0
Creation date2020-04-06 11:04:50 UTC
Update date2020-04-06 23:43:20 UTC
Primary IDFDB111666
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 3,4-Dimethoxyphenylethylamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3,4-dimethoxyphenylethylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxyphenylethylamine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15NO2
IUPAC name2-(3,4-dimethoxyphenyl)ethan-1-amine
InChI IdentifierInChI=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
Isomeric SMILESCOC1=C(OC)C=C(CCN)C=C1
Average Molecular Weight181.2316
Monoisotopic Molecular Weight181.110278729
Classification
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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-7900000000-e258dc3dc0a069f89bd5Spectrum
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-7900000000-120c686cfb57062addf9Spectrum
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-8900000000-7b3bb96b7d3241d758d7Spectrum
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-7900000000-e258dc3dc0a069f89bd5Spectrum
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-7900000000-120c686cfb57062addf9Spectrum
GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, GC-MS Spectrumsplash10-0ue9-8900000000-7b3bb96b7d3241d758d7Spectrum
Predicted GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-6900000000-38d3389596ede8e365b3Spectrum
Predicted GC-MS3,4-Dimethoxyphenylethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0900000000-adbc40a8a0427b3f3fce2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0gb9-1900000000-378f4a1c05d1e1ae78af2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0900000000-25ceec6a941bb23992722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9a1f680719d4d377cf0c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-7900000000-ea4cd6aaee62c9a9dcf02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5499743e5a06328defcd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-0ca8775e2ab7549a7dd62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-f6e4dbf7311ac479604d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ae9b23b219381cfbd5732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-0900000000-1d498454bd777cb50d222021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-9600000000-588efb293ab7f45b2f0e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-768c86e8875032c5d4862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-f77b2997745c83d2f0e72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-4900000000-4be1f0b7a8cf6ab03b8b2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference