ContaminantDB: 3,4-methylenedioxyethamphetamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:14:12 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043752

Identification

Common Name

3,4-methylenedioxyethamphetamine

Class

Small Molecule

Description

A secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group.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

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-Isomer OF 3,4-methylenedioxyethamphetamine	MeSH
3,4-Methylenedioxyethamphetamine	MeSH
EVE (amphetamine)	MeSH
(S)-Isomer OF 3,4-methylenedioxyethamphetamine	MeSH
3,4-Methylenedioxyethylamphetamine	MeSH
N-Ethyl-3,4-methylenedioxyamphetamine	MeSH
MDEA	MeSH
N-MDE	MeSH
HCL OF 3,4-Methylenedioxyethamphetamine	MeSH
(R)-3,4-Methylenedioxyethylamphetamine	MeSH
(R,S)-N-Ethyl-3,4-methylenedioxyamphetamine	MeSH
1,3-Benzodioxole-5-ethanamine, N-ethyl-alpha-methyl-, hydrochloride (1:1)	MeSH
N-Ethyl-mda	MeSH
(+--)-N-Ethyl-alpha-methyl-3,4-(methylenedioxy)phenethylamine	MeSH
(S)-Methylenedioxyethylamphetamine	MeSH
3,4-Methylenedioxyethylamphetamine hydrochloride	MeSH
(R)-Methylenedioxyethylamphetamine	MeSH
(S)-3,4-Methylenedioxyethylamphetamine	MeSH
Methylenedioxyethamphetamine hydrochloride	MeSH
D-3,4-Methylenedioxyethylamphetamine	MeSH
MDE hydrochloride	MeSH
MDEA hydrochloride	MeSH
Methylenedioxyethamphetamine	MeSH

Chemical Formula

C₁₂H₁₇NO₂

Average Molecular Mass

207.269 g/mol

Monoisotopic Mass

207.126 g/mol

CAS Registry Number

82801-81-8

IUPAC Name

[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine

Traditional Name

methylenedioxyethylamphetamine

SMILES

CCNC(C)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=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 Key

PVXVWWANJIWJOO-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.46 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.22	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59 m³·mol⁻¹	ChemAxon
Polarizability	23.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9300000000-b757a425f68a469c2fed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0930000000-1c409c044a990269552d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0910000000-b81cd94455fc636ec752	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03ei-0900000000-ea619bf2f0ed78a397ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a5i-0900000000-f70ec61288348785c4d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4r-1900000000-be25351a999d4b8a92aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a70-4900000000-1174b1509d424f5c6980	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-056r-9500000000-0497c4c7b17f4e2e718e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0fba-9200000000-6e2343d7fe50220fbfcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-9100000000-34f0bb3383cddf0aec60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0910000000-17281abf97e3b975235b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a5i-0900000000-0f4233c890e53f1d4a03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03ei-0900000000-932b846de0651cd786a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0930000000-e1ed2f3e7dc9c52a6fea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4r-1900000000-c0449b1bac028cb39ab2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a70-4900000000-5df470324f8f89bddf2a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-08gr-0900000000-e0aa6f64f3db2b63e8ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-056r-9500000000-92896aab3428d2bf4d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1290000000-69302f5568a450d045ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-6950000000-61d8a21b2f1940847a91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-017j-9600000000-4fa3169907ba0d820a29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-14d768677003b69d8a77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2690000000-7e9f052116b5ab017730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-9ea67474af203fc1ec7c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01566

HMDB ID

HMDB0259642

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

3,4-Methylenedioxy-N-ethylamphetamine

Chemspider ID

94775

ChEBI ID

132234

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,4-methylenedioxyethamphetamine (CHEM043752)

Structure for CHEM043752: 3,4-methylenedioxyethamphetamine