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

• ChemBase ID: 23091
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C21H28N2O2/c1-3-4-5-6-7-14-25-19-11-8-17(9-12-19)21(24)23-20-13-10-18(22)15-16(20)2/h8-13,15H,3-7,14,22H2,1-2H3,(H,23,24)
• InChIKey: ARKLNIGSVSKJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997296
• PubChem SID: 160986398
• PubChem CID: 46735822

CALCULATED PROPERTIES

• Acid pKa: 12.951828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.234311
• LogD (pH = 7.4): 5.2493634
• Log P: 5.24956
• Molar Refractivity: 105.4729 cm^3
• Polarizability: 39.4175 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false