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

• ChemBase ID: 29258
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(CNc2ccccc2)c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1CNc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-18-11-12-19-16-10-6-5-7-14(16)13-17-15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
• InChIKey: JCGATMBFIQBYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687871
• PubChem SID: 160992565
• PubChem CID: 28308552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9567752
• LogD (pH = 7.4): 2.965735
• Log P: 2.9658504
• Molar Refractivity: 78.3711 cm^3
• Polarizability: 29.806871 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false