N-(4-bromo-3-methylphenyl)propanamide

• ChemBase ID: 311842
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(Nc1cc(c(cc1)Br)C)CC
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C10H12BrNO/c1-3-10(13)12-8-4-5-9(11)7(2)6-8/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: SLWXKBPASHAZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)propanamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)propanamide
• Synonyms: N-(4-bromo-3-methylphenyl)propanamide

Database IDs

• CAS Number: 64890-68-2
• MDL Number: MFCD00995244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.193666
• LogD (pH = 7.4): 3.193666
• Log P: 3.193666
• Molar Refractivity: 58.2119 cm^3
• Polarizability: 21.597366 Å^3
• Polar Surface Area: 29.1 Å^2