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

• ChemBase ID: 256320
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(Nc1cc(N)ccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C10H15N3O/c1-7(2)12-10(14)13-9-5-3-4-8(11)6-9/h3-7H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: SHMGFOXSMRDWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686850
• PubChem SID: 164312230
• PubChem CID: 28737705

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0453745
• Log P: 1.0455438
• Molar Refractivity: 58.3622 cm^3
• Polarizability: 21.165455 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.462989
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0323321

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%