N-[4-(2-chloropropanoyl)phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 241911
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: C(=O)(Nc1ccc(C(=O)C(Cl)C)cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C(C)(C)C)C(Cl)C
• InChI: InChI=1S/C14H18ClNO2/c1-9(15)12(17)10-5-7-11(8-6-10)16-13(18)14(2,3)4/h5-9H,1-4H3,(H,16,18)
• InChIKey: ZXASFXRYFMHNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloropropanoyl)phenyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-(2-chloropropanoyl)phenyl]-2,2-dimethylpropanamide
• Synonyms: N-[4-(2-chloropropanoyl)phenyl]-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD06368060
• PubChem SID: 164297821
• PubChem CID: 4961628

CALCULATED PROPERTIES

• Acid pKa: 13.343047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6742482
• LogD (pH = 7.4): 3.6742477
• Log P: 3.6742482
• Molar Refractivity: 74.2733 cm^3
• Polarizability: 28.135464 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%