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

• ChemBase ID: 253878
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(NC(c1ccc(cc1)CC)C)C(Cl)C
• Canonical SMILES: CCc1ccc(cc1)C(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C13H18ClNO/c1-4-11-5-7-12(8-6-11)10(3)15-13(16)9(2)14/h5-10H,4H2,1-3H3,(H,15,16)
• InChIKey: SZHHAAUOELVQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12147727
• PubChem SID: 164309788
• PubChem CID: 43424730

CALCULATED PROPERTIES

• Acid pKa: 12.299673
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3985338
• LogD (pH = 7.4): 3.398529
• Log P: 3.398534
• Molar Refractivity: 67.2833 cm^3
• Polarizability: 26.162956 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.429

Product Information

• Purity: 95%