N-(4-chloro-2-methoxyphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 164387
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1(cc(c(cc1)NC(=O)C(C)(C)C)OC)Cl
• Canonical SMILES: COc1cc(Cl)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16ClNO2/c1-12(2,3)11(15)14-9-6-5-8(13)7-10(9)16-4/h5-7H,1-4H3,(H,14,15)
• InChIKey: GGGRWOLCYDENKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxyphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-chloro-2-methoxyphenyl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Chloro-6-methoxyphenyl)-2,2-dimethylpropanamide

Database IDs

• CAS Number: 113137-29-4
• PubChem SID: 162258522
• PubChem CID: 4597726

CALCULATED PROPERTIES

• Acid pKa: 12.279526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.456866
• LogD (pH = 7.4): 3.4568605
• Log P: 3.456866
• Molar Refractivity: 65.8914 cm^3
• Polarizability: 25.128319 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Brown Solid