2-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]acetamide

• ChemBase ID: 260671
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1(c(cccc1C)C)OCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCOc1c(C)cccc1C
• InChI: InChI=1S/C12H16ClNO2/c1-9-4-3-5-10(2)12(9)16-7-6-14-11(15)8-13/h3-5H,6-8H2,1-2H3,(H,14,15)
• InChIKey: VZDATRCPKWDKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]acetamide

Database IDs

• MDL Number: MFCD16321768
• PubChem SID: 164316581
• PubChem CID: 54592491

CALCULATED PROPERTIES

• Acid pKa: 13.244856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.401624
• LogD (pH = 7.4): 2.4016235
• Log P: 2.401624
• Molar Refractivity: 64.7504 cm^3
• Polarizability: 24.947666 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.763

Product Information

• Purity: 95%