N-(3-amino-4-chlorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 23158
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H15ClN2O/c1-11(2,3)10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: ZJQARRSANBOYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD09047013
• PubChem SID: 160986465
• PubChem CID: 16774618

CALCULATED PROPERTIES

• Acid pKa: 13.806497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.785178
• LogD (pH = 7.4): 2.7856057
• Log P: 2.7856114
• Molar Refractivity: 64.1286 cm^3
• Polarizability: 23.744816 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false