N-(4-amino-2-methylphenyl)-2-(pentyloxy)benzamide

• ChemBase ID: 23087
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1c(OCCCCC)cccc1)Nc1c(cc(N)cc1)C
• Canonical SMILES: CCCCCOc1ccccc1C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C19H24N2O2/c1-3-4-7-12-23-18-9-6-5-8-16(18)19(22)21-17-11-10-15(20)13-14(17)2/h5-6,8-11,13H,3-4,7,12,20H2,1-2H3,(H,21,22)
• InChIKey: QTMFRJAQCCCKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997293
• PubChem SID: 160986394
• PubChem CID: 28306581

CALCULATED PROPERTIES

• Acid pKa: 12.352584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.347245
• LogD (pH = 7.4): 4.3602495
• Log P: 4.3604226
• Molar Refractivity: 96.2709 cm^3
• Polarizability: 35.731575 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false