4-chloro-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase ID: 231399
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(NC(=O)CCCCl)c(cc(cc1C)C)C
• Canonical SMILES: ClCCCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H18ClNO/c1-9-7-10(2)13(11(3)8-9)15-12(16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
• InChIKey: JLSHBNHLTMDYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(2,4,6-trimethylphenyl)butanamide
• Synonyms: 4-Chloro-N-(2,4,6-trimethyl-phenyl)-butyramide

Database IDs

• CAS Number: 121513-35-7
• MDL Number: MFCD03361718
• PubChem SID: 164287309
• PubChem CID: 3707391

CALCULATED PROPERTIES

• Acid pKa: 14.932474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.814238
• LogD (pH = 7.4): 3.814238
• Log P: 3.814238
• Molar Refractivity: 70.2522 cm^3
• Polarizability: 25.999075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%