N-(2-methylpropyl)benzamide

• ChemBase ID: 106820
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CC(C)CNC(=O)c1ccccc1
• Canonical SMILES: CC(CNC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H15NO/c1-9(2)8-12-11(13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)
• InChIKey: ZABMXPJUCKVZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)benzamide
• Synonyms: N-ISOBUTYLBENZAMIDE

Database IDs

• CAS Number: 5705-57-7
• PubChem SID: 162093394
• PubChem CID: 95140

CALCULATED PROPERTIES

• Acid pKa: 15.005519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2918646
• LogD (pH = 7.4): 2.2918653
• Log P: 2.2918653
• Molar Refractivity: 53.7773 cm^3
• Polarizability: 20.528913 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201538

MP Biomedicals Rare Chemical collection