3-(2-aminoethyl)-1-phenylurea

• ChemBase ID: 124611
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(Nc1ccccc1)NCCN
• Canonical SMILES: NCCNC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
• InChIKey: YZKMURMKJCXVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1-phenylurea
• IUPAC Traditional name: 3-(2-aminoethyl)-1-phenylurea
• Synonyms: 1-(2-aminoethyl)-3-phenylurea

Database IDs

• PubChem SID: 162218964
• PubChem CID: 12681829

CALCULATED PROPERTIES

• Acid pKa: 13.582158
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.6374223
• LogD (pH = 7.4): -1.442634
• Log P: 0.3041029
• Molar Refractivity: 52.4442 cm^3
• Polarizability: 19.709074 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true