2-bromo-N-(3-acetamidophenyl)-3-methylbutanamide

• ChemBase ID: 254249
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)C(Br)C(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)C(C(C)C)Br
• InChI: InChI=1S/C13H17BrN2O2/c1-8(2)12(14)13(18)16-11-6-4-5-10(7-11)15-9(3)17/h4-8,12H,1-3H3,(H,15,17)(H,16,18)
• InChIKey: CMLJWEIGIDDHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-acetamidophenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(3-acetamidophenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(3-acetamidophenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09934413
• PubChem SID: 164310159
• PubChem CID: 24695811

CALCULATED PROPERTIES

• Acid pKa: 13.207298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6277652
• LogD (pH = 7.4): 2.6277645
• Log P: 2.6277652
• Molar Refractivity: 77.0102 cm^3
• Polarizability: 28.343388 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%