1-(4-bromo-3,5-dimethoxyphenyl)propan-2-amine

• ChemBase ID: 125423
• Molecular Formular: C11H16BrNO2
• Molecular Mass: 274.15424
• Monoisotopic Mass: 273.03644076
• SMILES: Brc1c(OC)cc(cc1OC)CC(N)C
• Canonical SMILES: COc1cc(CC(N)C)cc(c1Br)OC
• InChI: InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3
• InChIKey: FAVLJTSHWBEOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3,5-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: 3,5-dimethoxy-4-BR amphetamine
• Synonyms: 4-Bromo-3,5-dimethoxyamphetamine; 2-(4-Bromo-3,5-dimethoxyphenyl)ethan-1-methyl-amine; 4-Bromo-3,5-dimethoxyamphetamine

Database IDs

• CAS Number: 32156-34-6
• PubChem SID: 162219773
• PubChem CID: 208044
• CHEMBL: 104362
• Chemspider ID: 180279
• Wikipedia Title: 4-Bromo-3,5-dimethoxyamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7595249
• LogD (pH = 7.4): -0.17776264
• Log P: 2.2576606
• Molar Refractivity: 64.2544 cm^3
• Polarizability: 25.128897 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true