N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-methoxyaniline

• ChemBase ID: 29028
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(CNc2cc(OC)ccc2)c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1CNc1cccc(c1)OC
• InChI: InChI=1S/C18H23NO3/c1-3-21-11-12-22-18-10-5-4-7-15(18)14-19-16-8-6-9-17(13-16)20-2/h4-10,13,19H,3,11-12,14H2,1-2H3
• InChIKey: QSIRSJTYOQDXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687677
• PubChem SID: 160992335
• PubChem CID: 28308225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.161684
• LogD (pH = 7.4): 3.1649451
• Log P: 3.164987
• Molar Refractivity: 89.5829 cm^3
• Polarizability: 34.155106 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false