2-chloro-N-(2,6-diethylphenyl)propanamide

• ChemBase ID: 253839
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(C(=O)C(Cl)C)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C13H18ClNO/c1-4-10-7-6-8-11(5-2)12(10)15-13(16)9(3)14/h6-9H,4-5H2,1-3H3,(H,15,16)
• InChIKey: FWQFMHNCEVNNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-diethylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,6-diethylphenyl)propanamide
• Synonyms: 2-chloro-N-(2,6-diethylphenyl)propanamide

Database IDs

• MDL Number: MFCD09946634
• PubChem SID: 164309749
• PubChem CID: 24707122

CALCULATED PROPERTIES

• Acid pKa: 13.499372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.233044
• LogD (pH = 7.4): 4.233044
• Log P: 4.233044
• Molar Refractivity: 69.4525 cm^3
• Polarizability: 26.078207 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%