N-(2-hydroxy-2,2-diphenylethyl)benzamide

• ChemBase ID: 43024
• Molecular Formular: C21H19NO2
• Molecular Mass: 317.38106
• Monoisotopic Mass: 317.14157885
• SMILES: C(CNC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1)NCC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C21H19NO2/c23-20(17-10-4-1-5-11-17)22-16-21(24,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,24H,16H2,(H,22,23)
• InChIKey: LRBABYJJEZERLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2,2-diphenylethyl)benzamide
• IUPAC Traditional name: N-(2-hydroxy-2,2-diphenylethyl)benzamide
• Synonyms: N-(2-Hydroxy-2,2-diphenylethyl)benzenecarboxamide

Database IDs

• CAS Number: 55275-59-7
• MDL Number: MFCD08056695
• PubChem SID: 162047787
• PubChem CID: 12261124

CALCULATED PROPERTIES

• Acid pKa: 13.014974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6512225
• LogD (pH = 7.4): 3.6512215
• Log P: 3.6512225
• Molar Refractivity: 95.3114 cm^3
• Polarizability: 36.66396 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%