1-(6-bromo-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 125256
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: CC(Cc1cc2c(cc1Br)OCO2)N
• Canonical SMILES: CC(Cc1cc2OCOc2cc1Br)N
• InChI: InChI=1S/C10H12BrNO2/c1-6(12)2-7-3-9-10(4-8(7)11)14-5-13-9/h3-4,6H,2,5,12H2,1H3
• InChIKey: PHCFFGXVMHXBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: 1-(6-bromo-2H-1,3-benzodioxol-5-yl)propan-2-amine
• Synonyms: 2-Bromo-4,5-methylenedioxyamphetamine; 2-(2-Bromo-4,5-methylenedioxyphenyl)ethan-1-methyl-amine; 2-Bromo-4,5-methylenedioxyamphetamine

Database IDs

• CAS Number: 151920-03-5
• PubChem SID: 162219606
• PubChem CID: 44719492
• Chemspider ID: 23552998
• Wikipedia Title: 2-Bromo-4,5-methylenedioxyamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82047534
• LogD (pH = 7.4): -0.22949138
• Log P: 2.1962366
• Molar Refractivity: 57.0949 cm^3
• Polarizability: 22.593254 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true