[1-(4-chlorophenyl)-2-methylpropan-2-yl]urea

• ChemBase ID: 112182
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: CC(C)(Cc1ccc(Cl)cc1)NC(=O)N
• Canonical SMILES: NC(=O)NC(Cc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C11H15ClN2O/c1-11(2,14-10(13)15)7-8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H3,13,14,15)
• InChIKey: MZDCMPNXLKPWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-2-methylpropan-2-yl]urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-methylpropan-2-ylurea
• Synonyms: N-(p-CHLORO-α,α-DIMETHYL PHENETHYL)UREA

Database IDs

• CAS Number: 15240-59-2
• PubChem SID: 162096901
• PubChem CID: 262939

CALCULATED PROPERTIES

• Acid pKa: 14.392233
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1741729
• LogD (pH = 7.4): 2.1741729
• Log P: 2.1741729
• Molar Refractivity: 61.2687 cm^3
• Polarizability: 23.748537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222837

MP Biomedicals Rare Chemical collection