5-[(1-phenylethyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 278059
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H15N3O/c1-10(11-5-3-2-4-6-11)16-12-7-8-13-14(9-12)18-15(19)17-13/h2-10,16H,1H3,(H2,17,18,19)
• InChIKey: SMCBSCNUCBEJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-phenylethyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(1-phenylethyl)amino]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(1-phenylethyl)amino]-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD12458519
• PubChem SID: 164333969
• PubChem CID: 43180777

CALCULATED PROPERTIES

• Acid pKa: 12.904114
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7559385
• LogD (pH = 7.4): 2.7591927
• Log P: 2.7592356
• Molar Refractivity: 79.22 cm^3
• Polarizability: 28.172647 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%