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

• ChemBase ID: 23191
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(c1c(OCCC)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: CCCOc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-2-9-21-15-6-4-3-5-12(15)16(20)19-11-7-8-13(17)14(18)10-11/h3-8,10H,2,9,18H2,1H3,(H,19,20)
• InChIKey: YUWHMXDEJMEYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997356
• PubChem SID: 160986498
• PubChem CID: 28306670

CALCULATED PROPERTIES

• Acid pKa: 12.103993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.561615
• LogD (pH = 7.4): 3.5618966
• Log P: 3.5619085
• Molar Refractivity: 86.8325 cm^3
• Polarizability: 32.14649 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