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

• ChemBase ID: 23184
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(c1c(OCCCC)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: CCCCOc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C17H19ClN2O2/c1-2-3-10-22-16-7-5-4-6-13(16)17(21)20-12-8-9-14(18)15(19)11-12/h4-9,11H,2-3,10,19H2,1H3,(H,20,21)
• InChIKey: VPTFZVVJGCBAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997349
• PubChem SID: 160986491
• PubChem CID: 28306662

CALCULATED PROPERTIES

• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.10398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0061836
• LogD (pH = 7.4): 4.0064654
• Log P: 4.006477
• Molar Refractivity: 91.4335 cm^3
• Polarizability: 33.9856 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false