N-{[2-(2-ethoxyethoxy)phenyl]methyl}naphthalen-1-amine

• ChemBase ID: 28696
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: N(c1c2c(ccc1)cccc2)Cc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1CNc1cccc2c1cccc2
• InChI: InChI=1S/C21H23NO2/c1-2-23-14-15-24-21-13-6-4-9-18(21)16-22-20-12-7-10-17-8-3-5-11-19(17)20/h3-13,22H,2,14-16H2,1H3
• InChIKey: YFXCAQCUJRDJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}naphthalen-1-amine
• IUPAC Traditional name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}naphthalen-1-amine
• Synonyms: N-[2-(2-Ethoxyethoxy)benzyl]-1-naphthalenamine

Database IDs

• MDL Number: MFCD10687415
• PubChem SID: 160992003
• PubChem CID: 28307778

CALCULATED PROPERTIES

• Acid pKa: 19.80011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3090687
• LogD (pH = 7.4): 4.312096
• Log P: 4.312135
• Molar Refractivity: 99.5699 cm^3
• Polarizability: 39.221207 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false