hexadecyl({[3-(2-phenoxyethoxy)phenyl]methyl})amine

• ChemBase ID: 28923
• Molecular Formular: C31H49NO2
• Molecular Mass: 467.72626
• Monoisotopic Mass: 467.37632981
• SMILES: c1c(OCCOc2ccccc2)cccc1CNCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C31H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28-29-20-19-23-31(27-29)34-26-25-33-30-21-16-15-17-22-30/h15-17,19-23,27,32H,2-14,18,24-26,28H2,1H3
• InChIKey: MTUJSYHSQVTGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl({[3-(2-phenoxyethoxy)phenyl]methyl})amine
• IUPAC Traditional name: hexadecyl({[3-(2-phenoxyethoxy)phenyl]methyl})amine
• Synonyms: N-[3-(2-Phenoxyethoxy)benzyl]-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687596
• PubChem SID: 160992230
• PubChem CID: 46736170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4739056
• LogD (pH = 7.4): 7.362951
• Log P: 9.676696
• Molar Refractivity: 145.407 cm^3
• Polarizability: 57.881638 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false