N-(propan-2-yl)benzamide

• ChemBase ID: 289947
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O=C(NC(C)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1ccccc1)C
• InChI: InChI=1S/C10H13NO/c1-8(2)11-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
• InChIKey: INOVPKZAEASFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)benzamide
• IUPAC Traditional name: benzamide, N-isopropyl-
• Synonyms: N-Isopropylbenzamide

Database IDs

• CAS Number: 5440-69-7
• PubChem SID: 180675478
• PubChem CID: 79503

CALCULATED PROPERTIES

• Acid pKa: 15.10592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8209449
• LogD (pH = 7.4): 1.8209451
• Log P: 1.8209451
• Molar Refractivity: 49.2005 cm^3
• Polarizability: 18.684694 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%