4-bromo-N-(propan-2-yl)aniline

• ChemBase ID: 311321
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: N(c1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(Nc1ccc(cc1)Br)C
• InChI: InChI=1S/C9H12BrN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
• InChIKey: GCAYZUSDLCJJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-N-isopropylaniline
• Synonyms: (4-bromophenyl)isopropylamine

Database IDs

• CAS Number: 121086-19-9
• MDL Number: MFCD08691756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.888255
• LogD (pH = 7.4): 2.9867468
• Log P: 2.9881597
• Molar Refractivity: 53.042 cm^3
• Polarizability: 19.716461 Å^3
• Polar Surface Area: 12.03 Å^2