2-bromo-N-[4-(propan-2-yl)phenyl]butanamide

• ChemBase ID: 72401
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: C(=O)(Nc1ccc(cc1)C(C)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)C(C)C)Br
• InChI: InChI=1S/C13H18BrNO/c1-4-12(14)13(16)15-11-7-5-10(6-8-11)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)
• InChIKey: IITUTNLTZIOBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: 2-bromo-N-(4-isopropylphenyl)butanamide
• Synonyms: 2-Bromo-N-(4-isopropylphenyl)butanamide

Database IDs

• PubChem SID: 162104174
• PubChem CID: 5147211

CALCULATED PROPERTIES

• Acid pKa: 13.784839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.270091
• LogD (pH = 7.4): 4.270091
• Log P: 4.270091
• Molar Refractivity: 71.8664 cm^3
• Polarizability: 26.97582 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT