2-(3-bromophenyl)propan-2-amine

• ChemBase ID: 799415
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: NC(C)(C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(N)(C)C
• InChI: InChI=1S/C9H12BrN/c1-9(2,11)7-4-3-5-8(10)6-7/h3-6H,11H2,1-2H3
• InChIKey: WXAFGTXOIBNLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)propan-2-amine
• IUPAC Traditional name: 2-(3-bromophenyl)propan-2-amine
• Synonyms: 1-(3-Bromophenyl)-1-methylethylamine

Database IDs

• CAS Number: 74702-93-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4488394
• LogD (pH = 7.4): 0.19540384
• Log P: 2.5649185
• Molar Refractivity: 51.2112 cm^3
• Polarizability: 20.076963 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%