2-bromo-N-(4-methylphenyl)butanamide

• ChemBase ID: 35678
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(Nc1ccc(cc1)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)C)Br
• InChI: InChI=1S/C11H14BrNO/c1-3-10(12)11(14)13-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,13,14)
• InChIKey: BAKMANLFAWTIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-methylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(4-methylphenyl)butanamide
• Synonyms: 2-Bromo-N-(4-methylphenyl)butanamide

Database IDs

• MDL Number: MFCD00964567
• PubChem SID: 160998985
• PubChem CID: 3807125

CALCULATED PROPERTIES

• Acid pKa: 13.839003
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5385032
• LogD (pH = 7.4): 3.5385032
• Log P: 3.5385032
• Molar Refractivity: 62.7168 cm^3
• Polarizability: 23.329376 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false