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

• ChemBase ID: 23204
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-2-8-21-13-5-3-4-11(9-13)16(20)19-12-6-7-14(17)15(18)10-12/h3-7,9-10H,2,8,18H2,1H3,(H,19,20)
• InChIKey: QDXLMRZZFPNKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997368
• PubChem SID: 160986511
• PubChem CID: 28306683

CALCULATED PROPERTIES

• Acid pKa: 12.385852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5616388
• LogD (pH = 7.4): 3.5619009
• Log P: 3.5619085
• Molar Refractivity: 86.8325 cm^3
• Polarizability: 32.144424 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false