[1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](2H3)methylamine hydrochloride

• ChemBase ID: 173075
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12c(ccc(c1)CC(NC)CC)OCO2.Cl
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11;/h4-5,7,10,13H,3,6,8H2,1-2H3;1H
• InChIKey: LFXXIXAVEJVYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](^2H₃)methylamine hydrochloride
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](^2H₃)methylamine hydrochloride
• Synonyms: α-Ethyl-N-(methyl-d3)-1,3-benzodioxole-5-ethanamine Hydrochloride; MBDB-d3 Hydrochloride; MDBD-d3 Hydrochloride; N-(Methy-d3)l-1-(1,3-benzodioxol-5-yl)-2-aminobutane Hydrochloride; N-(Methyl-d3)-1-(1,3-benzodioxol-5-yl)-2-butylamine Hydrochloride; N-(Methyl-d3)-1-(3,4-methylenedioxyphenyl)-2-butanamine Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine-d3 Hydrochloride

Database IDs

• PubChem SID: 164228985
• PubChem CID: 71750122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84691054
• LogD (pH = 7.4): -0.33816764
• Log P: 2.3825867
• Molar Refractivity: 58.7707 cm^3
• Polarizability: 23.445618 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M265087

Labelled MBDB (M265085). MBDB ia an analog of MDMA (M303985). MBDB is the N-methylated derivative of BDB (B198900), a hallucinogenic Phenylethylamine derivative. BDB is more potent than MBDB. MBDB is a CNS stimulant.

REFERENCES

• Johnson., M.P., et al.: Eur. J. Pharmacol., 200, 9 (1991)
• Li, Q., et al.: J. Pharmacol. Exp. Ther., 279, 1261 (1991)