3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 42587
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: ClCC(C(=O)Nc1cc(OC)cc(c1)OC)(C)C
• InChI: InChI=1S/C13H18ClNO3/c1-13(2,8-14)12(16)15-9-5-10(17-3)7-11(6-9)18-4/h5-7H,8H2,1-4H3,(H,15,16)
• InChIKey: DUSLEHJSBPZZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
• Synonyms: 3-Chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793443
• PubChem SID: 162047350
• PubChem CID: 2764507

CALCULATED PROPERTIES

• Acid pKa: 13.134309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7689707
• LogD (pH = 7.4): 2.76897
• Log P: 2.7689707
• Molar Refractivity: 72.3755 cm^3
• Polarizability: 27.620432 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131 °C; 129-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%