N-Oleyl-1,3-propanediamine

CAS 7173-62-8  ·  C21H44N2  ·  MW 324.6 g/mol

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3D model N-Oleyl-1,3-propanediamine, CAS 7173-62-8, molecular formula C21H44N2, molar mass 324.6 g/mol
About N-Oleyl-1,3-propanediamine

N-Oleyl-1,3-propanediamine is a chemical compound registered under number CAS 7173-62-8, with the molecular formula C21H44N2, and a molar mass of 324.6 g/mol.

The molecule contains 67 atoms connected by 66 chemical bonds. The full systematic IUPAC name of this compound is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine. 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 = 7.1 (positive value, a lipophilic compound), polar surface area PSA = 38.1 Ų, 2 donors and 2 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 formulaC21H44N2
Molar mass324.6 g/mol
IUPACN'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN
InChIKeyTUFJPPAQOXUHRI-KTKRTIGZSA-N
logP (XLogP3)7.1
PSA38.1 Ų
HBD / HBA2 / 2
PubChem CIDCID 6435904 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS09
GHS09

H318 — Causes serious eye damage

H400 — Very toxic to aquatic life

H410 — Very toxic to aquatic life with long lasting effects

Scientific literature

Brak articles naukowych dla CAS 7173-62-8 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
N-Oleyl-1,3-propanediamine · 7173-62-8 · Dinoram O · Radiamine 6572 · (Z)-N-9-Octadecenylpropane-1,3-diamine · Lilamin 572 · Kemamine D 989 · N-OLEYL-1,3-DIAMINOPROPANE · Adogen 572 · n-oleyl-1,3-propylenediamine · Diam 11 · 1,3-Propanediamine, N1-(9Z)-9-octadecen-1-yl- · 54XL96S8SY · EINECS 230-528-9 · 1,3-Propanediamine, N-9-octadecenyl-, (Z)-
Data sources
Related molecules
📜 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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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/6435904
  8. 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)
N-Oleyl-1,3-propanediamine (CAS 7173-62-8), C21H44N2 - 3D ball-and-stick molecular model, engraved element symbols (C H N), MolGod STL previewDownload image

MG-STL-7173-62-8-ENGRAVED · 710,264 △ · 34 MB · SHA-256 2435d0477c96db33

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N-Oleyl-1,3-propanediamine (CAS 7173-62-8), C21H44N2 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-7173-62-8-NORMAL · 27,872 △ · 1 MB · SHA-256 8e71b492745a1c75

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Model
N-Oleyl-1,3-propanediamine · 7173-62-8
InChIKey
TUFJPPAQOXUHRI-KTKRTIGZSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — N-Oleyl-1,3-propanediamine (CAS 7173-62-8)
License & provenance record
N-Oleyl-1,3-propanediamine (CAS 7173-62-8) →
MolGod molecule record
N-Oleyl-1,3-propanediamine →
Source data
PubChem CID 6435904 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
8e71b492745a1c75193defcd5421cfe72589a09123e9474c2369c918c2334ac0
MD5 (STL)
1b18691e4eb8a9690597ba8466a6b0ae
Model identifier
MG-STL-7173-62-8
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

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

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