2-chloro-N-[3-(3-methylphenoxy)propyl]acetamide

• ChemBase ID: 260621
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCCCOc1cc(ccc1)C)CCl
• Canonical SMILES: ClCC(=O)NCCCOc1cccc(c1)C
• InChI: InChI=1S/C12H16ClNO2/c1-10-4-2-5-11(8-10)16-7-3-6-14-12(15)9-13/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)
• InChIKey: XZMZTDATHUAECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(3-methylphenoxy)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(3-methylphenoxy)propyl]acetamide
• Synonyms: 2-chloro-N-[3-(3-methylphenoxy)propyl]acetamide

Database IDs

• MDL Number: MFCD16321762
• PubChem SID: 164316531
• PubChem CID: 20038980

CALCULATED PROPERTIES

• Acid pKa: 13.2816925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9481623
• LogD (pH = 7.4): 1.9481617
• Log P: 1.9481623
• Molar Refractivity: 64.5746 cm^3
• Polarizability: 25.021128 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%