N-benzyl-2-bromobutanamide

• ChemBase ID: 35741
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(NCc1ccccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCc1ccccc1)Br
• InChI: InChI=1S/C11H14BrNO/c1-2-10(12)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
• InChIKey: SPCUANDFINTRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromobutanamide
• IUPAC Traditional name: N-benzyl-2-bromobutanamide
• Synonyms: N-Benzyl-2-bromobutanamide

Database IDs

• MDL Number: MFCD00297070
• PubChem SID: 160999048
• PubChem CID: 15713704

CALCULATED PROPERTIES

• Acid pKa: 13.197441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7319865
• LogD (pH = 7.4): 2.731986
• Log P: 2.7319865
• Molar Refractivity: 60.7298 cm^3
• Polarizability: 23.410114 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false