3-chloro-N-[4-(dimethylamino)phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 39757
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(C(CCl)(C)C)Nc1ccc(N(C)C)cc1
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)N(C)C)(C)C
• InChI: InChI=1S/C13H19ClN2O/c1-13(2,9-14)12(17)15-10-5-7-11(8-6-10)16(3)4/h5-8H,9H2,1-4H3,(H,15,17)
• InChIKey: AOGSQXNQWJNTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(dimethylamino)phenyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[4-(dimethylamino)phenyl]-2,2-dimethylpropanamide
• Synonyms: 3-Chloro-N-[4-(dimethylamino)phenyl]-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00793368
• PubChem SID: 161003064
• PubChem CID: 2765647

CALCULATED PROPERTIES

• Acid pKa: 15.3490095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.139617
• LogD (pH = 7.4): 3.1916516
• Log P: 3.192357
• Molar Refractivity: 73.8777 cm^3
• Polarizability: 27.371643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%