N-(5-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide

• ChemBase ID: 22792
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)C(=O)Nc1cc(N)ccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)9-10-23-17-6-4-5-15(11-17)19(22)21-18-12-16(20)8-7-14(18)3/h4-8,11-13H,9-10,20H2,1-3H3,(H,21,22)
• InChIKey: QLPMNGRPEAWBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-3-(isopentyloxy)-benzamide

Database IDs

• MDL Number: MFCD09997153
• PubChem SID: 160986099
• PubChem CID: 28306382

CALCULATED PROPERTIES

• Acid pKa: 12.85446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1821003
• LogD (pH = 7.4): 4.2026033
• Log P: 4.2028728
• Molar Refractivity: 96.2185 cm^3
• Polarizability: 35.72972 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false