[2-(4-ethylphenoxy)ethyl](hexadecyl)amine

• ChemBase ID: 28874
• Molecular Formular: C26H47NO
• Molecular Mass: 389.65748
• Monoisotopic Mass: 389.36576513
• SMILES: c1(ccc(cc1)CC)OCCNCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCCOc1ccc(cc1)CC
• InChI: InChI=1S/C26H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-24-28-26-20-18-25(4-2)19-21-26/h18-21,27H,3-17,22-24H2,1-2H3
• InChIKey: CORDSMIPZFSNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-ethylphenoxy)ethyl](hexadecyl)amine
• IUPAC Traditional name: [2-(4-ethylphenoxy)ethyl](hexadecyl)amine
• Synonyms: N-[2-(4-Ethylphenoxy)ethyl]-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687561
• PubChem SID: 160992181
• PubChem CID: 46736156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.865872
• LogD (pH = 7.4): 6.761987
• Log P: 9.067884
• Molar Refractivity: 123.9734 cm^3
• Polarizability: 49.382584 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false