N-(3-amino-4-chlorophenyl)-3-(propan-2-yloxy)benzamide

• ChemBase ID: 23472
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C16H17ClN2O2/c1-10(2)21-13-5-3-4-11(8-13)16(20)19-12-6-7-14(17)15(18)9-12/h3-10H,18H2,1-2H3,(H,19,20)
• InChIKey: CYRYCSXNDGPERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-3-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-3-isopropoxybenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-3-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997472
• PubChem SID: 160986779
• PubChem CID: 28306814

CALCULATED PROPERTIES

• Acid pKa: 12.384661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4556918
• LogD (pH = 7.4): 3.4559534
• Log P: 3.455961
• Molar Refractivity: 86.7273 cm^3
• Polarizability: 32.14428 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false