2-chloro-N-[1-(4-ethylphenyl)ethyl]acetamide

• ChemBase ID: 236847
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)CC)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)CC)C
• InChI: InChI=1S/C12H16ClNO/c1-3-10-4-6-11(7-5-10)9(2)14-12(15)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
• InChIKey: IIJYXIXJCCXWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358002
• PubChem SID: 164292757
• PubChem CID: 3798153

CALCULATED PROPERTIES

• Acid pKa: 12.369831
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8297696
• LogD (pH = 7.4): 2.8297656
• Log P: 2.8297698
• Molar Refractivity: 62.7894 cm^3
• Polarizability: 24.321833 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%