N-(4-amino-2-chlorophenyl)-3-methylbutanamide

• ChemBase ID: 45471
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1Cl)N)C
• InChI: InChI=1S/C11H15ClN2O/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12/h3-4,6-7H,5,13H2,1-2H3,(H,14,15)
• InChIKey: RQTRTJSRJIDGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03906876
• PubChem SID: 162050234
• PubChem CID: 960632

CALCULATED PROPERTIES

• Acid pKa: 13.642403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4147313
• LogD (pH = 7.4): 2.4181545
• Log P: 2.4181986
• Molar Refractivity: 64.2027 cm^3
• Polarizability: 23.757805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false