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

• ChemBase ID: 22830
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(NC(=O)CCC)cc(N)ccc1OC
• Canonical SMILES: CCCC(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C11H16N2O2/c1-3-4-11(14)13-9-7-8(12)5-6-10(9)15-2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: KRHILNALWGGEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09816845
• PubChem SID: 160986137
• PubChem CID: 17607952

CALCULATED PROPERTIES

• Acid pKa: 12.417435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3001518
• LogD (pH = 7.4): 1.3685136
• Log P: 1.3694634
• Molar Refractivity: 61.3125 cm^3
• Polarizability: 22.550665 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false