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

• ChemBase ID: 22890
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c1(NC(=O)CCCCC)cc(N)ccc1OC
• Canonical SMILES: CCCCCC(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C13H20N2O2/c1-3-4-5-6-13(16)15-11-9-10(14)7-8-12(11)17-2/h7-9H,3-6,14H2,1-2H3,(H,15,16)
• InChIKey: LTCVEROHOYCYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997211
• PubChem SID: 160986197
• PubChem CID: 17607953

CALCULATED PROPERTIES

• Acid pKa: 12.417125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1922793
• LogD (pH = 7.4): 2.257695
• Log P: 2.2586007
• Molar Refractivity: 70.5145 cm^3
• Polarizability: 26.230604 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false