1-(4-bromophenyl)propan-2-amine

• ChemBase ID: 128818
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: Brc1ccc(cc1)CC(N)C
• Canonical SMILES: CC(Cc1ccc(cc1)Br)N
• InChI: InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
• InChIKey: SMNXUMMCCOZPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propan-2-amine
• IUPAC Traditional name: para-bromoamphetamine
• Synonyms: Para-Bromoamphetamine

Database IDs

• CAS Number: 18455-37-3
• PubChem SID: 162223122
• PubChem CID: 205668
• CHEMBL: 61355
• Chemspider ID: 178189
• Wikipedia Title: Para-Bromoamphetamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4457938
• LogD (pH = 7.4): 0.10293654
• Log P: 2.573003
• Molar Refractivity: 51.328 cm^3
• Polarizability: 20.007141 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true