N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29674
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c1(CNc2cc(OCC3OCCC3)ccc2)c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1CNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C22H29NO4/c1-2-24-13-14-26-22-11-4-3-7-18(22)16-23-19-8-5-9-20(15-19)27-17-21-10-6-12-25-21/h3-5,7-9,11,15,21,23H,2,6,10,12-14,16-17H2,1H3
• InChIKey: HEOLLRRODJEBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-[2-(2-Ethoxyethoxy)benzyl]-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688263
• PubChem SID: 160992981
• PubChem CID: 46736360

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5803435
• LogD (pH = 7.4): 3.5835352
• Log P: 3.583576
• Molar Refractivity: 107.8376 cm^3
• Polarizability: 41.482086 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false