(3-phenylbutyl)urea

• ChemBase ID: 248667
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NCCC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)CCNC(=O)N
• InChI: InChI=1S/C11H16N2O/c1-9(7-8-13-11(12)14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H3,12,13,14)
• InChIKey: ASAFKSOZJWWMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylbutyl)urea
• IUPAC Traditional name: 3-phenylbutylurea
• Synonyms: (3-phenylbutyl)urea

Database IDs

• MDL Number: MFCD17258134
• PubChem SID: 164304577
• PubChem CID: 62405506

CALCULATED PROPERTIES

• Acid pKa: 15.730537
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6045643
• LogD (pH = 7.4): 1.6045643
• Log P: 1.6045643
• Molar Refractivity: 56.5565 cm^3
• Polarizability: 21.878231 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%