N-(3-amino-4-chlorophenyl)hexanamide

• ChemBase ID: 23199
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(cc(NC(=O)CCCCC)ccc1Cl)N
• Canonical SMILES: CCCCCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H17ClN2O/c1-2-3-4-5-12(16)15-9-6-7-10(13)11(14)8-9/h6-8H,2-5,14H2,1H3,(H,15,16)
• InChIKey: BUKGMKBMFHGUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997363
• PubChem SID: 160986506
• PubChem CID: 17607937

CALCULATED PROPERTIES

• Acid pKa: 14.083954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0199142
• LogD (pH = 7.4): 3.0203116
• Log P: 3.0203168
• Molar Refractivity: 68.8561 cm^3
• Polarizability: 25.582348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false