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

• ChemBase ID: 22776
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1c(OCCCCC)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: CCCCCOc1ccccc1C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C19H24N2O2/c1-3-4-7-12-23-18-9-6-5-8-16(18)19(22)21-17-13-15(20)11-10-14(17)2/h5-6,8-11,13H,3-4,7,12,20H2,1-2H3,(H,21,22)
• InChIKey: CKEQOIUMLSPLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997141
• PubChem SID: 160986083
• PubChem CID: 28306368

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.572616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.33825
• LogD (pH = 7.4): 4.360133
• Log P: 4.3604226
• Molar Refractivity: 96.2709 cm^3
• Polarizability: 35.73184 Å^3
• Polar Surface Area: 64.35 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false