1-(4-bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one

• ChemBase ID: 311287
• Molecular Formular: C16H16BrNO
• Molecular Mass: 318.20834
• Monoisotopic Mass: 317.04152614
• SMILES: C(=O)(c1ccc(cc1)Br)CCNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C16H16BrNO/c1-12-2-8-15(9-3-12)18-11-10-16(19)13-4-6-14(17)7-5-13/h2-9,18H,10-11H2,1H3
• InChIKey: XXUXHPXKERVBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one
• Synonyms: 1-(4-bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one

Database IDs

• CAS Number: 37155-15-0
• MDL Number: MFCD01220247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0136
• LogD (pH = 7.4): 4.194557
• Log P: 4.197433
• Molar Refractivity: 83.5169 cm^3
• Polarizability: 31.091122 Å^3
• Polar Surface Area: 29.1 Å^2