N-(3-amino-2-methylphenyl)-4-(heptyloxy)benzamide

• ChemBase ID: 22990
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C21H28N2O2/c1-3-4-5-6-7-15-25-18-13-11-17(12-14-18)21(24)23-20-10-8-9-19(22)16(20)2/h8-14H,3-7,15,22H2,1-2H3,(H,23,24)
• InChIKey: LJFNGVUSXQXTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-(heptyloxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-(heptyloxy)benzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-(heptyloxy)benzamide

Database IDs

• MDL Number: MFCD09997252
• PubChem SID: 160986297
• PubChem CID: 46735812

CALCULATED PROPERTIES

• Acid pKa: 13.215858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.242897
• LogD (pH = 7.4): 5.2494745
• Log P: 5.24956
• Molar Refractivity: 105.4729 cm^3
• Polarizability: 39.41863 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