[4-(1-aminoethyl)phenyl]urea

• ChemBase ID: 257663
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)N
• Canonical SMILES: NC(=O)Nc1ccc(cc1)C(N)C
• InChI: InChI=1S/C9H13N3O/c1-6(10)7-2-4-8(5-3-7)12-9(11)13/h2-6H,10H2,1H3,(H3,11,12,13)
• InChIKey: JAKQIIOIZBBZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742550
• PubChem SID: 164313573
• PubChem CID: 16795728

CALCULATED PROPERTIES

• Acid pKa: 13.747879
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.58431
• LogD (pH = 7.4): -1.8025899
• Log P: 0.41975412
• Molar Refractivity: 52.4899 cm^3
• Polarizability: 19.703821 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%