2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide

• ChemBase ID: 234607
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(NC(=O)CNC(=O)C(Cl)C)c(cccc1C)C
• Canonical SMILES: CC(C(=O)NCC(=O)Nc1c(C)cccc1C)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-8-5-4-6-9(2)12(8)16-11(17)7-15-13(18)10(3)14/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ODVCCMHXEFKDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{[(2,6-dimethylphenyl)carbamoyl]methyl}propanamide
• Synonyms: 2-chloro-N-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}propanamide

Database IDs

• MDL Number: MFCD06335197
• PubChem SID: 164290517
• PubChem CID: 3733165

CALCULATED PROPERTIES

• Acid pKa: 10.641481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.238621
• LogD (pH = 7.4): 2.238403
• Log P: 2.2386239
• Molar Refractivity: 73.054 cm^3
• Polarizability: 27.323637 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%