N-(3-amino-2-methylphenyl)octanamide

• ChemBase ID: 22999
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: c1(c(NC(=O)CCCCCCC)cccc1N)C
• Canonical SMILES: Cc1c(NC(=O)CCCCCCC)cccc1N
• InChI: InChI=1S/C15H24N2O/c1-3-4-5-6-7-11-15(18)17-14-10-8-9-13(16)12(14)2/h8-10H,3-7,11,16H2,1-2H3,(H,17,18)
• InChIKey: SQQBGQXHTXHVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)octanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)octanamide
• Synonyms: N-(3-Amino-2-methylphenyl)octanamide

Database IDs

• MDL Number: MFCD09997258
• PubChem SID: 160986306
• PubChem CID: 43125179

CALCULATED PROPERTIES

• Acid pKa: 14.295777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.807695
• LogD (pH = 7.4): 3.8186886
• Log P: 3.8188307
• Molar Refractivity: 78.2945 cm^3
• Polarizability: 29.170485 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