1-(4-aminophenyl)-3-(2-methoxyethyl)urea

• ChemBase ID: 254143
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C(=O)(Nc1ccc(N)cc1)NCCOC
• Canonical SMILES: COCCNC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C10H15N3O2/c1-15-7-6-12-10(14)13-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3,(H2,12,13,14)
• InChIKey: CVGFBZDBNKBGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-(2-methoxyethyl)urea
• IUPAC Traditional name: 1-(4-aminophenyl)-3-(2-methoxyethyl)urea
• Synonyms: N-(4-aminophenyl)-N'-(2-methoxyethyl)urea

Database IDs

• MDL Number: MFCD11505367
• PubChem SID: 164310053
• PubChem CID: 39869450

CALCULATED PROPERTIES

• Acid pKa: 15.097228
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21529041
• LogD (pH = 7.4): 0.22505924
• Log P: 0.22518526
• Molar Refractivity: 60.2383 cm^3
• Polarizability: 21.873442 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%