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

• ChemBase ID: 22894
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: c1(NC(=O)CCCCCCC)cc(N)ccc1OC
• Canonical SMILES: CCCCCCCC(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C15H24N2O2/c1-3-4-5-6-7-8-15(18)17-13-11-12(16)9-10-14(13)19-2/h9-11H,3-8,16H2,1-2H3,(H,17,18)
• InChIKey: DIUOBIKDEAEQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997215
• PubChem SID: 160986201
• PubChem CID: 43125162

CALCULATED PROPERTIES

• Acid pKa: 12.417125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0814166
• LogD (pH = 7.4): 3.1468322
• Log P: 3.1477382
• Molar Refractivity: 79.7165 cm^3
• Polarizability: 29.913689 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false