3-(6-chlorohexyl)-1-(2-methylphenyl)urea

• ChemBase ID: 120496
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(Nc1c(C)cccc1)NCCCCCCCl
• Canonical SMILES: ClCCCCCCNC(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H21ClN2O/c1-12-8-4-5-9-13(12)17-14(18)16-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H2,16,17,18)
• InChIKey: AIYCNWDPNSFEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chlorohexyl)-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-(6-chlorohexyl)-1-(2-methylphenyl)urea
• Synonyms: 1-(6-chlorohexyl)-3-(o-tolyl)urea

Database IDs

• PubChem SID: 162214849
• PubChem CID: 2771911

CALCULATED PROPERTIES

• Acid pKa: 13.781143
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.7454576
• LogD (pH = 7.4): 3.7454574
• Log P: 3.7454576
• Molar Refractivity: 77.5909 cm^3
• Polarizability: 29.13183 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true