[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](2H5)ethylamine hydrochloride

• ChemBase ID: 173635
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12c(ccc(c1)CC(NCC)C)OCO2.Cl
• Canonical SMILES: CCNC(Cc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/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;1H
• InChIKey: IBDIPBWIXJRJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](^2H₅)ethylamine hydrochloride
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](^2H₅)ethylamine hydrochloride
• Synonyms: N-(Ethyl-d5)-α-methyl-1,3-benzodioxole-5-ethanamine Hydrochloride; 3,4-Methylenedioxy(ethyl-d5)amphetamine Hydrochloride; MDEA-d5 Hydrochloride; MDE-d5 Hydrochloride; rac 3,4-Methylenedioxy-N-(ethyl-d5) Amphetamine Hydrochloride

Database IDs

• CAS Number: 160227-43-0
• PubChem SID: 164229545
• PubChem CID: 71750306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0109476
• LogD (pH = 7.4): -0.4644663
• Log P: 2.2168722
• Molar Refractivity: 58.9953 cm^3
• Polarizability: 23.445631 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303977

Entactogen; labelled N-ethyl derivative of MDA. A homologue of MDMA, a potential drugs of abuse. A component in Ecstasy street tablets. Controlled substance (hallucinogen).

REFERENCES

• Bost, R.O., et al.: J. Forensic Sci., 33, 576 (1988)
• Johnson, M., et al.: Biochem. Pharmacol., 38, 4333 (1988)
• Kunsman, G.W., et al.: J. Anal. Toxicol., 14, 149 (1988)
• Tehan, B., et al.: Anaesthesia, 48, 507 (1988)