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

• ChemBase ID: 23203
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: c1(cc(NC(=O)CCCCCCC)ccc1Cl)N
• Canonical SMILES: CCCCCCCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H21ClN2O/c1-2-3-4-5-6-7-14(18)17-11-8-9-12(15)13(16)10-11/h8-10H,2-7,16H2,1H3,(H,17,18)
• InChIKey: USDHZVJEGSNIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997367
• PubChem SID: 160986510
• PubChem CID: 43125176

CALCULATED PROPERTIES

• Acid pKa: 14.083954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9090514
• LogD (pH = 7.4): 3.9094489
• Log P: 3.909454
• Molar Refractivity: 78.0581 cm^3
• Polarizability: 29.260527 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false