4-amino-N-[2-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 23450
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: C(=O)(Nc1c(C(C)C)cccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C16H18N2O/c1-11(2)14-5-3-4-6-15(14)18-16(19)12-7-9-13(17)10-8-12/h3-11H,17H2,1-2H3,(H,18,19)
• InChIKey: RUPHBOZLECXENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: 4-amino-N-(2-isopropylphenyl)benzamide
• Synonyms: 4-Amino-N-(2-isopropylphenyl)benzamide

Database IDs

• MDL Number: MFCD09812269
• PubChem SID: 160986757
• PubChem CID: 13756038

CALCULATED PROPERTIES

• Acid pKa: 12.64755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.480242
• LogD (pH = 7.4): 3.4811993
• Log P: 3.4812138
• Molar Refractivity: 80.4827 cm^3
• Polarizability: 29.538004 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false