3-ethoxy-N-[(4-ethoxyphenyl)methyl]aniline

• ChemBase ID: 29487
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N(c1cc(OCC)ccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cccc(c1)OCC
• InChI: InChI=1S/C17H21NO2/c1-3-19-16-10-8-14(9-11-16)13-18-15-6-5-7-17(12-15)20-4-2/h5-12,18H,3-4,13H2,1-2H3
• InChIKey: VOCLXULNHYMEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-[(4-ethoxyphenyl)methyl]aniline
• IUPAC Traditional name: 3-ethoxy-N-[(4-ethoxyphenyl)methyl]aniline
• Synonyms: 3-Ethoxy-N-(4-ethoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688087
• PubChem SID: 160992794
• PubChem CID: 28308821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5647297
• LogD (pH = 7.4): 3.5687194
• Log P: 3.5687704
• Molar Refractivity: 83.288 cm^3
• Polarizability: 31.634624 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false