1-(2-aminophenyl)-3-(propan-2-yl)urea

• ChemBase ID: 258853
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(Nc1c(N)cccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccccc1N)C
• InChI: InChI=1S/C10H15N3O/c1-7(2)12-10(14)13-9-6-4-3-5-8(9)11/h3-7H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: NSDCLRAVBNOXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(2-aminophenyl)-3-isopropylurea
• Synonyms: 1-(2-aminophenyl)-3-propan-2-ylurea

Database IDs

• MDL Number: MFCD11099928
• PubChem SID: 164314763
• PubChem CID: 28737713

CALCULATED PROPERTIES

• Acid pKa: 13.488829
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0423919
• LogD (pH = 7.4): 1.0455036
• Log P: 1.0455438
• Molar Refractivity: 58.3622 cm^3
• Polarizability: 21.166004 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%