3-bromo-N-(2-methylpropyl)benzamide

• ChemBase ID: 75751
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: Brc1cccc(c1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C11H14BrNO/c1-8(2)7-13-11(14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: GHVOBCARUCCRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-bromo-N-(2-methylpropyl)benzamide
• Synonyms: 3-Bromo-N-isobutylbenzamide

Database IDs

• CAS Number: 333345-92-9
• MDL Number: MFCD01215161
• PubChem SID: 162040669
• PubChem CID: 789105

CALCULATED PROPERTIES

• Acid pKa: 14.661934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0606172
• LogD (pH = 7.4): 3.060618
• Log P: 3.060618
• Molar Refractivity: 61.4001 cm^3
• Polarizability: 23.295588 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant