2-(decylamino)ethan-1-ol

• ChemBase ID: 165543
• Molecular Formular: C12H27NO
• Molecular Mass: 201.34888
• Monoisotopic Mass: 201.20926449
• SMILES: OCCNCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCNCCO
• InChI: InChI=1S/C12H27NO/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3
• InChIKey: PJNIZPXBKOEEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decylamino)ethan-1-ol
• IUPAC Traditional name: aminoethanol,N-decyl
• Synonyms: 2-(Decylamino)ethanol; N-Decyl Ethanolamine; N-Decylaminoethanol

Database IDs

• CAS Number: 15196-28-8
• PubChem SID: 162259676
• PubChem CID: 4060908

CALCULATED PROPERTIES

• Acid pKa: 15.602245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.11052903
• LogD (pH = 7.4): 0.59390354
• Log P: 3.1083305
• Molar Refractivity: 62.4653 cm^3
• Polarizability: 24.996824 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D226980

Used in the antileishmanial activity of lipidic amino alcohols.

REFERENCES

• Coimbra, E.: Chem. Biol. Drug Des. 75, 233 (2010).