N-benzyl-2-bromo-2-methylpropanamide

• ChemBase ID: 70443
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(C(C)(C)Br)NCc1ccccc1
• Canonical SMILES: O=C(C(Br)(C)C)NCc1ccccc1
• InChI: InChI=1S/C11H14BrNO/c1-11(2,12)10(14)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: GBWYPSSDQOXOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromo-2-methylpropanamide
• IUPAC Traditional name: N-benzyl-2-bromo-2-methylpropanamide
• Synonyms: N-Benzyl-2-bromo-2-methylpropanamide

Database IDs

• CAS Number: 60110-37-4
• MDL Number: MFCD02751708
• PubChem SID: 162036159
• PubChem CID: 151608

CALCULATED PROPERTIES

• Acid pKa: 13.140092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.64223
• LogD (pH = 7.4): 2.6422293
• Log P: 2.64223
• Molar Refractivity: 60.9191 cm^3
• Polarizability: 23.411604 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%