4-chloro-N-[(2-chloro-6-methylphenyl)methyl]butanamide

• ChemBase ID: 79212
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: N(C(=O)CCCCl)Cc1c(cccc1C)Cl
• Canonical SMILES: ClCCCC(=O)NCc1c(C)cccc1Cl
• InChI: InChI=1S/C12H15Cl2NO/c1-9-4-2-5-11(14)10(9)8-15-12(16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16)
• InChIKey: KOAYBHKYMHZHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(2-chloro-6-methylphenyl)methyl]butanamide
• IUPAC Traditional name: 4-chloro-N-[(2-chloro-6-methylphenyl)methyl]butanamide
• Synonyms: N1-(2-chloro-6-methylbenzyl)-4-chlorobutanamide

Database IDs

• MDL Number: MFCD00275176
• PubChem SID: 162043975
• PubChem CID: 2774840

CALCULATED PROPERTIES

• Acid pKa: 13.892255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0983446
• LogD (pH = 7.4): 3.0983446
• Log P: 3.0983446
• Molar Refractivity: 68.0288 cm^3
• Polarizability: 26.21637 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true