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

• ChemBase ID: 22981
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C20H26N2O2/c1-3-4-5-8-14-24-19-13-7-6-10-16(19)20(23)22-18-12-9-11-17(21)15(18)2/h6-7,9-13H,3-5,8,14,21H2,1-2H3,(H,22,23)
• InChIKey: LUZLTAYAKVWOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997245
• PubChem SID: 160986288
• PubChem CID: 28306513

CALCULATED PROPERTIES

• Acid pKa: 12.617215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.798036
• LogD (pH = 7.4): 4.8049
• Log P: 4.8049912
• Molar Refractivity: 100.8719 cm^3
• Polarizability: 37.576897 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