5-{[(4-methylphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 275959
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H15N3O/c1-10-2-4-11(5-3-10)9-16-12-6-7-13-14(8-12)18-15(19)17-13/h2-8,16H,9H2,1H3,(H2,17,18,19)
• InChIKey: XJFVNVRJWZHGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methylphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(4-methylphenyl)methyl]amino}-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(4-methylphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD03546959
• PubChem SID: 164331869
• PubChem CID: 755955

CALCULATED PROPERTIES

• Acid pKa: 12.905254
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.852086
• LogD (pH = 7.4): 2.8560302
• Log P: 2.856082
• Molar Refractivity: 79.8424 cm^3
• Polarizability: 28.095171 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%