N-[(4-ethoxyphenyl)methyl]-2-(propan-2-yloxy)aniline

• ChemBase ID: 28703
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(OC(C)C)c(NCc2ccc(cc2)OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)CNc1ccccc1OC(C)C
• InChI: InChI=1S/C18H23NO2/c1-4-20-16-11-9-15(10-12-16)13-19-17-7-5-6-8-18(17)21-14(2)3/h5-12,14,19H,4,13H2,1-3H3
• InChIKey: YWOMHCOZUZOZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-2-isopropoxyaniline
• Synonyms: N-(4-Ethoxybenzyl)-2-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687422
• PubChem SID: 160992010
• PubChem CID: 28307786

CALCULATED PROPERTIES

• Acid pKa: 18.993408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9624548
• LogD (pH = 7.4): 3.9850497
• Log P: 3.9853454
• Molar Refractivity: 87.7068 cm^3
• Polarizability: 33.480793 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