2-chloro-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

• ChemBase ID: 237770
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(cc(c(cc1C)C)C)C(NC(=O)CCl)C
• Canonical SMILES: CC(c1cc(C)c(cc1C)C)NC(=O)CCl
• InChI: InChI=1S/C13H18ClNO/c1-8-5-10(3)12(6-9(8)2)11(4)15-13(16)7-14/h5-6,11H,7H2,1-4H3,(H,15,16)
• InChIKey: KSHQLJZWJYBUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06655096
• PubChem SID: 164293680
• PubChem CID: 3845747

CALCULATED PROPERTIES

• Acid pKa: 12.496942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4120438
• LogD (pH = 7.4): 3.4120407
• Log P: 3.4120438
• Molar Refractivity: 68.2708 cm^3
• Polarizability: 26.008938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%