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

• ChemBase ID: 28760
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: c1(CNc2cc(OCCOC)ccc2)c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1CNc1cccc(c1)OCCOC
• InChI: InChI=1S/C20H27NO4/c1-3-23-12-14-25-20-10-5-4-7-17(20)16-21-18-8-6-9-19(15-18)24-13-11-22-2/h4-10,15,21H,3,11-14,16H2,1-2H3
• InChIKey: WZNFRMUPNRRKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687478
• PubChem SID: 160992067
• PubChem CID: 28307887

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1147757
• LogD (pH = 7.4): 3.1179705
• Log P: 3.1180115
• Molar Refractivity: 100.6264 cm^3
• Polarizability: 38.527294 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false