N-{[3-(2-ethoxyethoxy)phenyl]methyl}-2,5-dimethoxyaniline

• ChemBase ID: 28976
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: c1(NCc2cc(OCCOCC)ccc2)cc(ccc1OC)OC
• Canonical SMILES: CCOCCOc1cccc(c1)CNc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H25NO4/c1-4-23-10-11-24-17-7-5-6-15(12-17)14-20-18-13-16(21-2)8-9-19(18)22-3/h5-9,12-13,20H,4,10-11,14H2,1-3H3
• InChIKey: XAGOAXJECLDSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-ethoxyethoxy)phenyl]methyl}-2,5-dimethoxyaniline
• IUPAC Traditional name: N-{[3-(2-ethoxyethoxy)phenyl]methyl}-2,5-dimethoxyaniline
• Synonyms: N-[3-(2-Ethoxyethoxy)benzyl]-2,5-dimethoxyaniline

Database IDs

• MDL Number: MFCD10687638
• PubChem SID: 160992283
• PubChem CID: 28308136

CALCULATED PROPERTIES

• Acid pKa: 18.084661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.999647
• LogD (pH = 7.4): 3.0072184
• Log P: 3.0073156
• Molar Refractivity: 96.0461 cm^3
• Polarizability: 36.66951 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false