2-bromo-3-methyl-N-(1-phenylethyl)butanamide

• ChemBase ID: 254241
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: C(=O)(NC(c1ccccc1)C)C(Br)C(C)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)C(C(C)C)Br
• InChI: InChI=1S/C13H18BrNO/c1-9(2)12(14)13(16)15-10(3)11-7-5-4-6-8-11/h4-10,12H,1-3H3,(H,15,16)
• InChIKey: OEYGLXRKCCFSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(1-phenylethyl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(1-phenylethyl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(1-phenylethyl)butanamide

Database IDs

• MDL Number: MFCD09949455
• PubChem SID: 164310151
• PubChem CID: 24709738

CALCULATED PROPERTIES

• Acid pKa: 12.37283
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5135343
• LogD (pH = 7.4): 3.5135303
• Log P: 3.5135343
• Molar Refractivity: 69.6202 cm^3
• Polarizability: 27.059015 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%