N-(5-amino-2-methylphenyl)-4-(pentyloxy)benzamide

• ChemBase ID: 22766
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C19H24N2O2/c1-3-4-5-12-23-17-10-7-15(8-11-17)19(22)21-18-13-16(20)9-6-14(18)2/h6-11,13H,3-5,12,20H2,1-2H3,(H,21,22)
• InChIKey: FLHWDUOYSZNQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-4-(pentyloxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-4-(pentyloxy)benzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-4-(pentyloxy)benzamide

Database IDs

• MDL Number: MFCD09997133
• PubChem SID: 160986073
• PubChem CID: 28306360

CALCULATED PROPERTIES

• Acid pKa: 13.171261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3391786
• LogD (pH = 7.4): 4.3601475
• Log P: 4.3604226
• Molar Refractivity: 96.2709 cm^3
• Polarizability: 35.729137 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