3-[4-(1-aminoethyl)phenyl]-1-phenylurea

• ChemBase ID: 258202
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)Nc1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)Nc1ccccc1)N
• InChI: InChI=1S/C15H17N3O/c1-11(16)12-7-9-14(10-8-12)18-15(19)17-13-5-3-2-4-6-13/h2-11H,16H2,1H3,(H2,17,18,19)
• InChIKey: RIGUJORUUQXWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-aminoethyl)phenyl]-1-phenylurea
• IUPAC Traditional name: 3-[4-(1-aminoethyl)phenyl]-1-phenylurea
• Synonyms: N-[4-(1-aminoethyl)phenyl]-N'-phenylurea

Database IDs

• MDL Number: MFCD09741946
• PubChem SID: 164314112
• PubChem CID: 16795125

CALCULATED PROPERTIES

• Acid pKa: 11.534283
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.34291428
• LogD (pH = 7.4): 0.44059378
• Log P: 2.6609986
• Molar Refractivity: 78.945 cm^3
• Polarizability: 29.298473 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.271

Product Information

• Purity: 95%