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

• ChemBase ID: 22868
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-3-15(22-13-7-5-4-6-8-13)17(20)19-14-11-12(18)9-10-16(14)21-2/h4-11,15H,3,18H2,1-2H3,(H,19,20)
• InChIKey: SJMRJWAUNHWQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997192
• PubChem SID: 160986175
• PubChem CID: 46735799

CALCULATED PROPERTIES

• Acid pKa: 11.496233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7772675
• LogD (pH = 7.4): 2.831774
• Log P: 2.832549
• Molar Refractivity: 87.0646 cm^3
• Polarizability: 32.819138 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