2-(benzylamino)-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 126072
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: c1ccccc1CNC(C)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(NCc1ccccc1)C
• InChI: InChI=1S/C17H19NO/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12H2,1-2H3
• InChIKey: KWHZRPBDEAQYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: benzedrone
• Synonyms: Benzedrone

Database IDs

• PubChem SID: 162220413
• PubChem CID: 57493771
• Chemspider ID: 25630094
• Wikipedia Title: Benzedrone

CALCULATED PROPERTIES

• Acid pKa: 18.586222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5440425
• LogD (pH = 7.4): 3.2627995
• Log P: 3.8460026
• Molar Refractivity: 78.7428 cm^3
• Polarizability: 30.682499 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true