N-benzyl-2-bromo-3-methylbutanamide

• ChemBase ID: 252199
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: C(=O)(NCc1ccccc1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C12H16BrNO/c1-9(2)11(13)12(15)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)
• InChIKey: UVDSXPGCKZKVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromo-3-methylbutanamide
• IUPAC Traditional name: N-benzyl-2-bromo-3-methylbutanamide
• Synonyms: N-benzyl-2-bromo-3-methylbutanamide

Database IDs

• MDL Number: MFCD00766876
• PubChem SID: 164308109
• PubChem CID: 16227121

CALCULATED PROPERTIES

• Acid pKa: 13.27727
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0969594
• LogD (pH = 7.4): 3.0969589
• Log P: 3.0969594
• Molar Refractivity: 65.2014 cm^3
• Polarizability: 25.233541 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%