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

• ChemBase ID: 29524
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(c(CNc2ccc(cc2)OCCOCC)cccc1)OC(C)C
• Canonical SMILES: CCOCCOc1ccc(cc1)NCc1ccccc1OC(C)C
• InChI: InChI=1S/C20H27NO3/c1-4-22-13-14-23-19-11-9-18(10-12-19)21-15-17-7-5-6-8-20(17)24-16(2)3/h5-12,16,21H,4,13-15H2,1-3H3
• InChIKey: JHHONKPPZLLVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688119
• PubChem SID: 160992831
• PubChem CID: 28308862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.852341
• LogD (pH = 7.4): 3.9371731
• Log P: 3.93837
• Molar Refractivity: 98.7503 cm^3
• Polarizability: 37.84105 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