N-(3-amino-2-methylphenyl)-4-(hexyloxy)benzamide

• ChemBase ID: 22974
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C20H26N2O2/c1-3-4-5-6-14-24-17-12-10-16(11-13-17)20(23)22-19-9-7-8-18(21)15(19)2/h7-13H,3-6,14,21H2,1-2H3,(H,22,23)
• InChIKey: WJMSDBMULTUBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-(hexyloxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-(hexyloxy)benzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-(hexyloxy)benzamide

Database IDs

• MDL Number: MFCD09997240
• PubChem SID: 160986281
• PubChem CID: 28306508

CALCULATED PROPERTIES

• Acid pKa: 13.215858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7983284
• LogD (pH = 7.4): 4.804906
• Log P: 4.8049912
• Molar Refractivity: 100.8719 cm^3
• Polarizability: 37.574192 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false