hexadecyl({[4-(2-methoxyethoxy)phenyl]methyl})amine

• ChemBase ID: 28936
• Molecular Formular: C26H47NO2
• Molecular Mass: 405.65688
• Monoisotopic Mass: 405.36067975
• SMILES: c1(ccc(cc1)CNCCCCCCCCCCCCCCCC)OCCOC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1ccc(cc1)OCCOC
• InChI: InChI=1S/C26H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24-25-17-19-26(20-18-25)29-23-22-28-2/h17-20,27H,3-16,21-24H2,1-2H3
• InChIKey: SMHHDTPOICSDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl({[4-(2-methoxyethoxy)phenyl]methyl})amine
• IUPAC Traditional name: hexadecyl({[4-(2-methoxyethoxy)phenyl]methyl})amine
• Synonyms: N-[4-(2-Methoxyethoxy)benzyl]-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687608
• PubChem SID: 160992243
• PubChem CID: 46736176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7774143
• LogD (pH = 7.4): 5.612813
• Log P: 7.985671
• Molar Refractivity: 125.8983 cm^3
• Polarizability: 50.109283 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false