1-[(4-aminophenyl)methyl]-3-ethylurea

• ChemBase ID: 283345
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(NCc1ccc(N)cc1)NCC
• Canonical SMILES: CCNC(=O)NCc1ccc(cc1)N
• InChI: InChI=1S/C10H15N3O/c1-2-12-10(14)13-7-8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3,(H2,12,13,14)
• InChIKey: PAWXMMUWAPSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)methyl]-3-ethylurea
• IUPAC Traditional name: 1-[(4-aminophenyl)methyl]-3-ethylurea
• Synonyms: 1-[(4-aminophenyl)methyl]-3-ethylurea

Database IDs

• MDL Number: MFCD12763341
• PubChem SID: 180668876
• PubChem CID: 54595733

CALCULATED PROPERTIES

• Acid pKa: 15.354083
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.31018505
• LogD (pH = 7.4): 0.33554024
• Log P: 0.3358734
• Molar Refractivity: 56.9976 cm^3
• Polarizability: 21.174784 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%