N-{[4-(2-ethoxyethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline

• ChemBase ID: 28725
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(cc1)OCCOCC
• Canonical SMILES: CCOCCOc1ccc(cc1)CNc1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H27NO3/c1-4-22-12-13-23-19-10-8-17(9-11-19)15-21-18-6-5-7-20(14-18)24-16(2)3/h5-11,14,16,21H,4,12-13,15H2,1-3H3
• InChIKey: AOVIDBXEQAVTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-ethoxyethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline
• IUPAC Traditional name: N-{[4-(2-ethoxyethoxy)phenyl]methyl}-3-isopropoxyaniline
• Synonyms: N-[4-(2-Ethoxyethoxy)benzyl]-3-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687444
• PubChem SID: 160992032
• PubChem CID: 28307816

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.934375
• LogD (pH = 7.4): 3.9383194
• Log P: 3.93837
• Molar Refractivity: 98.7503 cm^3
• Polarizability: 37.841995 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false