Record Information
Version1.0
Creation Date2016-05-25 03:13:44 UTC
Update Date2016-11-09 01:17:18 UTC
Accession NumberCHEM021197
Identification
Common Name3,4-methylenedioxy-N-ethylamphetamine
ClassSmall Molecule
DescriptionA secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group.
Contaminant Sources
  • Suspected Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(R)-Isomer OF 3,4-methylenedioxyethamphetamineMeSH
3,4-MethylenedioxyethamphetamineMeSH
EVE (amphetamine)MeSH
(S)-Isomer OF 3,4-methylenedioxyethamphetamineMeSH
3,4-MethylenedioxyethylamphetamineMeSH
N-Ethyl-3,4-methylenedioxyamphetamineMeSH
MDEAMeSH
N-MDEMeSH
HCL OF 3,4-MethylenedioxyethamphetamineMeSH
(R)-3,4-MethylenedioxyethylamphetamineMeSH
(R,S)-N-Ethyl-3,4-methylenedioxyamphetamineMeSH
1,3-Benzodioxole-5-ethanamine, N-ethyl-alpha-methyl-, hydrochloride (1:1)MeSH
N-Ethyl-mdaMeSH
(+--)-N-Ethyl-alpha-methyl-3,4-(methylenedioxy)phenethylamineMeSH
(S)-MethylenedioxyethylamphetamineMeSH
3,4-Methylenedioxyethylamphetamine hydrochlorideMeSH
(R)-MethylenedioxyethylamphetamineMeSH
(S)-3,4-MethylenedioxyethylamphetamineMeSH
Methylenedioxyethamphetamine hydrochlorideMeSH
D-3,4-MethylenedioxyethylamphetamineMeSH
MDE hydrochlorideMeSH
MDEA hydrochlorideMeSH
MethylenedioxyethamphetamineMeSH
Chemical FormulaC12H17NO2
Average Molecular Mass207.269 g/mol
Monoisotopic Mass207.126 g/mol
CAS Registry NumberNot Available
IUPAC Name[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine
Traditional Namemethylenedioxyethylamphetamine
SMILESCCNC(C)CC1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
InChI KeyPVXVWWANJIWJOO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Aralkylamine
  • Benzenoid
  • Oxacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.46 g/LALOGPS
logP2.25ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area30.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59 m³·mol⁻¹ChemAxon
Polarizability23.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9300000000-b757a425f68a469c2fedSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0930000000-1c409c044a990269552dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0910000000-b81cd94455fc636ec752Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03ei-0900000000-ea619bf2f0ed78a397ceSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a5i-0900000000-f70ec61288348785c4d5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4r-1900000000-be25351a999d4b8a92aaSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a70-4900000000-1174b1509d424f5c6980Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-056r-9500000000-0497c4c7b17f4e2e718eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0fba-9200000000-6e2343d7fe50220fbfcbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0udi-9100000000-34f0bb3383cddf0aec60Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0910000000-17281abf97e3b975235bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a5i-0900000000-0f4233c890e53f1d4a03Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03ei-0900000000-932b846de0651cd786a6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0930000000-e1ed2f3e7dc9c52a6feaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4r-1900000000-c0449b1bac028cb39ab2Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a70-4900000000-5df470324f8f89bddf2aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-08gr-0900000000-e0aa6f64f3db2b63e8caSpectrum
LC-MS/MSLC-MS/MS Spectrum - 120V, Positivesplash10-056r-9500000000-92896aab3428d2bf4d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1290000000-69302f5568a450d045acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-6950000000-61d8a21b2f1940847a91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017j-9600000000-4fa3169907ba0d820a29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-14d768677003b69d8a77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2690000000-7e9f052116b5ab017730Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-9ea67474af203fc1ec7cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01566
HMDB IDHMDB0259642
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link3,4-Methylenedioxy-N-ethylamphetamine
Chemspider ID94775
ChEBI ID132234
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available