N-[2-(naphthalen-1-yl)ethyl]-4-(2-phenylethoxy)aniline

• ChemBase ID: 29405
• Molecular Formular: C26H25NO
• Molecular Mass: 367.4828
• Monoisotopic Mass: 367.19361443
• SMILES: c12c(CCNc3ccc(cc3)OCCc3ccccc3)cccc1cccc2
• Canonical SMILES: c1ccc(cc1)CCOc1ccc(cc1)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C26H25NO/c1-2-7-21(8-3-1)18-20-28-25-15-13-24(14-16-25)27-19-17-23-11-6-10-22-9-4-5-12-26(22)23/h1-16,27H,17-20H2
• InChIKey: YIKVKSYBPLKHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(naphthalen-1-yl)ethyl]-4-(2-phenylethoxy)aniline
• IUPAC Traditional name: N-[2-(naphthalen-1-yl)ethyl]-4-(2-phenylethoxy)aniline
• Synonyms: N-[2-(1-Naphthyl)ethyl]-4-(phenethyloxy)aniline

Database IDs

• MDL Number: MFCD10688008
• PubChem SID: 160992712
• PubChem CID: 28308721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.770299
• LogD (pH = 7.4): 6.290988
• Log P: 6.304098
• Molar Refractivity: 117.9004 cm^3
• Polarizability: 46.22963 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false