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

• ChemBase ID: 311294
• Molecular Formular: C17H18BrNO
• Molecular Mass: 332.23492
• Monoisotopic Mass: 331.0571762
• SMILES: C(=O)(c1ccc(cc1)Br)CCNc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3
• InChIKey: BPDBFCSMKSAANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423735-02-8
• MDL Number: MFCD00423361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.47433
• LogD (pH = 7.4): 4.6394296
• Log P: 4.6420016
• Molar Refractivity: 88.1179 cm^3
• Polarizability: 32.92365 Å^3
• Polar Surface Area: 29.1 Å^2