N-(5-amino-2-methoxyphenyl)-2-propoxybenzamide

• ChemBase ID: 22882
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(c1c(OCCC)cccc1)Nc1cc(N)ccc1OC
• Canonical SMILES: CCCOc1ccccc1C(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C17H20N2O3/c1-3-10-22-15-7-5-4-6-13(15)17(20)19-14-11-12(18)8-9-16(14)21-2/h4-9,11H,3,10,18H2,1-2H3,(H,19,20)
• InChIKey: XEBMMNBHQVVTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-propoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-propoxybenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-propoxybenzamide

Database IDs

• MDL Number: MFCD09997205
• PubChem SID: 160986189
• PubChem CID: 28306454

CALCULATED PROPERTIES

• Acid pKa: 11.632038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7540624
• LogD (pH = 7.4): 2.7995524
• Log P: 2.8001926
• Molar Refractivity: 88.4909 cm^3
• Polarizability: 32.795513 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false