3-amino-N-hexadecylbenzamide

• ChemBase ID: 23320
• Molecular Formular: C23H40N2O
• Molecular Mass: 360.5765
• Monoisotopic Mass: 360.31406391
• SMILES: C(=O)(c1cc(N)ccc1)NCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C23H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(24)20-21/h16-18,20H,2-15,19,24H2,1H3,(H,25,26)
• InChIKey: JRDKYFNKEMOEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-hexadecylbenzamide
• IUPAC Traditional name: 3-amino-N-hexadecylbenzamide
• Synonyms: 3-Amino-N-hexadecylbenzamide

Database IDs

• MDL Number: MFCD09997433
• PubChem SID: 160986627
• PubChem CID: 5186891

CALCULATED PROPERTIES

• Acid pKa: 15.149947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.874799
• LogD (pH = 7.4): 6.877327
• Log P: 6.8773594
• Molar Refractivity: 113.8191 cm^3
• Polarizability: 43.799706 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false