N-(4-amino-2-methylphenyl)octanamide

• ChemBase ID: 23100
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N(c1c(cc(N)cc1)C)C(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C15H24N2O/c1-3-4-5-6-7-8-15(18)17-14-10-9-13(16)11-12(14)2/h9-11H,3-8,16H2,1-2H3,(H,17,18)
• InChIKey: REMMZGXCIJOUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997302
• PubChem SID: 160986407
• PubChem CID: 43125169

CALCULATED PROPERTIES

• Acid pKa: 16.238811
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7951894
• LogD (pH = 7.4): 3.8185248
• Log P: 3.8188307
• Molar Refractivity: 78.2945 cm^3
• Polarizability: 29.169403 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