1-(2H-1,3-benzodioxol-5-yl)(4,4,4-2H3)butan-2-amine hydrochloride

• ChemBase ID: 161240
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12c(ccc(c1)CC(N)CC)OCO2.Cl
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10;/h3-4,6,9H,2,5,7,12H2,1H3;1H
• InChIKey: LFRHMTZYADABJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)(4,4,4-^2H₃)butan-2-amine hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)(4,4,4-^2H₃)butan-2-amine hydrochloride
• Synonyms: α-(Ethyl-d3)-1,3-benzodioxole-5-ethanamine Hydrochloride; BDB-d3 Hydrochloride; 3,4-Methylenedioxy-α-(ethyl-d3)-β-phenylethylamine Hydrochloride; NSC 172188-d3; rac Benzodioxole-5-butanamine-d3 Ηydrochloride

Database IDs

• PubChem SID: 162255375
• PubChem CID: 71313690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0698223
• LogD (pH = 7.4): -0.5437224
• Log P: 1.9500064
• Molar Refractivity: 53.9961 cm^3
• Polarizability: 21.603132 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B198902

Labelled analog of MDMA forensic reference standard.

REFERENCES

• Fromant, M., et al.: Anal. Biochem., 224, 347 (1995)
• Wickens, H., et al.: Antimicrob. Agents Chemother., 44, 682 (1995)
• Chen, G., et al.: Nat. Biotechnol., 19, 537 (1995)