1-(3-aminophenyl)-3-ethylurea

• ChemBase ID: 264952
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(Nc1cc(N)ccc1)NCC
• Canonical SMILES: CCNC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C9H13N3O/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H2,11,12,13)
• InChIKey: AGUVEYUHJHEDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-3-ethylurea
• IUPAC Traditional name: 1-(3-aminophenyl)-3-ethylurea
• Synonyms: 1-(3-aminophenyl)-3-ethylurea

Database IDs

• MDL Number: MFCD11115880
• PubChem SID: 164320862
• PubChem CID: 22061188

CALCULATED PROPERTIES

• Acid pKa: 13.485806
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.61633277
• LogD (pH = 7.4): 0.62880695
• Log P: 0.6289687
• Molar Refractivity: 53.9434 cm^3
• Polarizability: 19.325895 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%