2-bromo-3-methyl-N-phenylbutanamide

• ChemBase ID: 252194
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(Nc1ccccc1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)Nc1ccccc1)C(C)C
• InChI: InChI=1S/C11H14BrNO/c1-8(2)10(12)11(14)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)
• InChIKey: UQQHXKRPBKQRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-phenylbutanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-phenylbutanamide
• Synonyms: 2-bromo-3-methyl-N-phenylbutanamide

Database IDs

• CAS Number: 111216-73-0
• MDL Number: MFCD08444227
• PubChem SID: 164308104
• PubChem CID: 16227118

CALCULATED PROPERTIES

• Acid pKa: 13.52147
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3900547
• LogD (pH = 7.4): 3.3900545
• Log P: 3.3900547
• Molar Refractivity: 62.1472 cm^3
• Polarizability: 23.40198 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%