N-(5-amino-2-methylphenyl)octanamide

• ChemBase ID: 22790
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: c1(NC(=O)CCCCCCC)cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCCCCCC)N
• InChI: InChI=1S/C15H24N2O/c1-3-4-5-6-7-8-15(18)17-14-11-13(16)10-9-12(14)2/h9-11H,3-8,16H2,1-2H3,(H,17,18)
• InChIKey: BMCQPUSMMXBYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)octanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)octanamide
• Synonyms: N-(5-Amino-2-methylphenyl)octanamide

Database IDs

• MDL Number: MFCD09997151
• PubChem SID: 160986097
• PubChem CID: 43125167

CALCULATED PROPERTIES

• Acid pKa: 14.240613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.783759
• LogD (pH = 7.4): 3.8183708
• Log P: 3.8188307
• Molar Refractivity: 78.2945 cm^3
• Polarizability: 29.169617 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