1-(4-aminophenyl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 254041
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(Nc1ccc(N)cc1)NCC=C
• Canonical SMILES: C=CCNC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C10H13N3O/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h2-6H,1,7,11H2,(H2,12,13,14)
• InChIKey: ZEEYHONHWQBDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(4-aminophenyl)-3-(prop-2-en-1-yl)urea
• Synonyms: 1-(4-aminophenyl)-3-prop-2-en-1-ylurea

Database IDs

• MDL Number: MFCD13368188
• PubChem SID: 164309951
• PubChem CID: 47002126

CALCULATED PROPERTIES

• Acid pKa: 15.06727
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.99264175
• LogD (pH = 7.4): 1.0032734
• Log P: 1.0034106
• Molar Refractivity: 58.3575 cm^3
• Polarizability: 20.921995 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%