4-amino-N-heptylbenzamide

• ChemBase ID: 23423
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: C(=O)(c1ccc(N)cc1)NCCCCCCC
• Canonical SMILES: CCCCCCCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H22N2O/c1-2-3-4-5-6-11-16-14(17)12-7-9-13(15)10-8-12/h7-10H,2-6,11,15H2,1H3,(H,16,17)
• InChIKey: BAGSEDXHMGGAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-heptylbenzamide
• IUPAC Traditional name: 4-amino-N-heptylbenzamide
• Synonyms: 4-Amino-N-heptylbenzamide

Database IDs

• MDL Number: MFCD09997450
• PubChem SID: 160986730
• PubChem CID: 22767597

CALCULATED PROPERTIES

• Acid pKa: 15.769279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8728752
• LogD (pH = 7.4): 2.8761988
• Log P: 2.8762412
• Molar Refractivity: 72.4101 cm^3
• Polarizability: 27.193125 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false