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

• ChemBase ID: 23200
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C17H19ClN2O2/c1-2-3-9-22-14-6-4-5-12(10-14)17(21)20-13-7-8-15(18)16(19)11-13/h4-8,10-11H,2-3,9,19H2,1H3,(H,20,21)
• InChIKey: CGPOZUIQMCXMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997364
• PubChem SID: 160986507
• PubChem CID: 28306679

CALCULATED PROPERTIES

• Acid pKa: 12.385848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0062075
• LogD (pH = 7.4): 4.0064692
• Log P: 4.006477
• Molar Refractivity: 91.4335 cm^3
• Polarizability: 33.98353 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false