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

• ChemBase ID: 22855
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(C)cccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-4-15(23-16-8-6-5-7-12(16)2)18(21)20-14-11-13(19)9-10-17(14)22-3/h5-11,15H,4,19H2,1-3H3,(H,20,21)
• InChIKey: YNNRXDXXURTJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997185
• PubChem SID: 160986162
• PubChem CID: 46735792

CALCULATED PROPERTIES

• Acid pKa: 11.496215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.292808
• LogD (pH = 7.4): 3.3452256
• Log P: 3.3459706
• Molar Refractivity: 92.1058 cm^3
• Polarizability: 34.584145 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false