N-(3-amino-2-methylphenyl)-3-propoxybenzamide

• ChemBase ID: 23000
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C17H20N2O2/c1-3-10-21-14-7-4-6-13(11-14)17(20)19-16-9-5-8-15(18)12(16)2/h4-9,11H,3,10,18H2,1-2H3,(H,19,20)
• InChIKey: NWQQBALPLAHSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997259
• PubChem SID: 160986307
• PubChem CID: 28306529

CALCULATED PROPERTIES

• Acid pKa: 12.899066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4647748
• LogD (pH = 7.4): 3.4712012
• Log P: 3.471285
• Molar Refractivity: 87.0689 cm^3
• Polarizability: 32.043106 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