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

• ChemBase ID: 72384
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(Nc1c(C)cccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1C)Br
• InChI: InChI=1S/C11H14BrNO/c1-3-9(12)11(14)13-10-7-5-4-6-8(10)2/h4-7,9H,3H2,1-2H3,(H,13,14)
• InChIKey: UKPMVBQRESJJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104165
• PubChem CID: 221009

CALCULATED PROPERTIES

• Acid pKa: 13.667726
• 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: 23.330267 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT