N-Oleyldiethanolamine

CAS 13127-82-7 · C₂₂H₄₅NO₂ · MW 355.6 g/mol

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ball-and-stick 3D model
skeletal 3D model
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2D structure

About N-Oleyldiethanolamine

N-Oleyldiethanolamine is a chemical compound registered under number CAS 13127-82-7, with the molecular formula C₂₂H₄₅NO₂, and a molar mass of 355.6 g/mol.

The molecule contains 70 atoms connected by 69 chemical bonds. The full systematic IUPAC name of this compound is 2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 6.8 (positive value, a lipophilic compound), polar surface area PSA = 43.7 Å², 2 donors and 3 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₂₂H₄₅NO₂
Molar mass	355.6 g/mol
IUPAC	2-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]ethanol
SMILES	`CCCCCCCC/C=C\CCCCCCCCN(CCO)CCO`
InChIKey	`BITAPBDLHJQAID-KTKRTIGZSA-N`
logP (XLogP3)	6.8
PSA	43.7 Å²
HBD / HBA	2 / 3
PubChem CID	CID 6435844 ↗

GHS safety

Signal word: Danger

GHS05

GHS07

GHS09

Scientific literature

Brak articles naukowych dla CAS 13127-82-7 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

n-oleyldiethanolamine · N-Oleyl diethanolamide · (Z)-2,2'-(Octadec-9-enylimino)bisethanol · N,N-Bis(2-hydroxyethyl)oleylamine · Armostat 710 · Ethanol, 2,2'-(9-octadecenylimino)bis-, (Z)- · EINECS 236-062-2 · ANSTEX SA 35 · ANSTEX SA-35 · Ethanol, 2,2'-((9Z)-9-octadecen-1-ylimino)bis- · DIHYDROXYETHYL OLEYLAMINE · 6D5377975Q · Ethanol, 2,2'-((9Z)-9-octadecenylimino)bis- · Ethanol, 2,2'-[(9Z)-9-octadecenylimino]bis- · Ethanol, 2,2'-[(9Z)-9-octadecen-1-ylimino]bis-

Data sources

📊 PubChem CID 6435844 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

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📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/6435844
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

N-Oleyldiethanolamine (CAS 13127-82-7), C22H45NO2 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-13127-82-7-ENGRAVED · 763,536 △ · 36 MB · SHA-256 5ce0f9e5cbdb8ff5

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N-Oleyldiethanolamine (CAS 13127-82-7), C22H45NO2 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-13127-82-7-NORMAL · 29,120 △ · 1 MB · SHA-256 b7664f108745b6a3

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Model: N-Oleyldiethanolamine · 13127-82-7
InChIKey: BITAPBDLHJQAID-KTKRTIGZSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — N-Oleyldiethanolamine (CAS 13127-82-7)
License & provenance record: N-Oleyldiethanolamine (CAS 13127-82-7) →
MolGod molecule record: N-Oleyldiethanolamine →
Source data: PubChem CID 6435844 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): b7664f108745b6a3639a435686674d079f5d1b3eb533e25a9593648147bc5c84
MD5 (STL): 6a2e759888f7f0d3a50a759ee50ceea2
Model identifier: MG-STL-13127-82-7
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

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This license applies to the MolGod-created STL mesh, not automatically to third-party source material.