N,N-Didesmethylvenlafaxine hydrochloride

CAS 130198-05-9  ·  C₁₅H₂₄ClNO₂  ·  MW 285.81 g/mol

Loading molecule...
3D model N,N-Didesmethylvenlafaxine hydrochloride, CAS 130198-05-9, molecular formula C₁₅H₂₄ClNO₂, molar mass 285.81 g/mol

Model views

  • N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9) – 2D structure, MolGod Viewer
    2D structure

© 2026 MolGod.org. All rights reserved. · Image rights

About N,N-Didesmethylvenlafaxine hydrochloride

N,N-Didesmethylvenlafaxine hydrochloride is a chemical compound registered under number CAS 130198-05-9, with the molecular formula C₁₅H₂₄ClNO₂, and a molar mass of 285.81 g/mol.

The molecule contains 43 atoms connected by 43 chemical bonds. The full systematic IUPAC name of this compound is 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride. 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, polar surface area PSA = 55.5 Ų, 3 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 formulaC₁₅H₂₄ClNO₂
Molar mass285.81 g/mol
IUPAC1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
SMILESCOC1=CC=C(C=C1)C(CN)C2(CCCCC2)O.Cl
InChIKeyNTKXIDDUCSFBBF-UHFFFAOYSA-N
logP (XLogP3)—
PSA55.5 Ų
HBD / HBA3 / 3
PubChem CIDCID 9795856 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS09
GHS09

H302 — Harmful if swallowed

H319 — Causes serious eye irritation

H332 — Harmful if inhaled

H362 — May cause harm to breast-fed children

H411 — Toxic to aquatic life with long lasting effects

Scientific literature

Brak articles naukowych dla CAS 130198-05-9 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
130198-05-9 · 1-(2-Amino-1-(4-methoxyphenyl)ethyl)cyclohexanol hydrochloride · 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride · 1-[2-Amino-1-(4-methoxyphenyl)-ethyl]-cyclohexanol hydrochloride · N,N-Didesmethylvenlafaxine hydrochloride · UNII-O00PWS7DPA · O00PWS7DPA · Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1) · 1-(2-Amino-1-(p-methoxyphenyl)ethyl)cyclohexanol hydrochloride · EC 603-392-7 · Cyclohexanol, 1-(2-amino-1-(4-methoxyphenyl)ethyl)-, hydrochloride (1:1) · 1-(2-Amino-1-(4-Methoxy Phenyl)ethyl) Cyclohexanol Hydrochloride · 1-(2-Amino-1-(4-Methoxyphenyl) Ethyl) Cyclohexanol Hydrochloride · 1-(2-Amino-1-(4-methoxyphenyl)-ethyl)-cyclohexanol hydrochloride · 1-(2-Amino-1-[4-Methoxyphenyl] Ethyl) Cyclohexanol Hydrochloride
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
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

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+UFF 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.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  7. 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
  8. 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/9795856
  9. 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,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9), C₁₅H₂₄ClNO₂ - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL previewDownload image

MG-STL-130198-05-9-ENGRAVED · 498,118 △ · 24 MB · SHA-256 a478dbbc771a3e0c

Download 3D model · ENGRAVED · C H Cl N O

N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9), C₁₅H₂₄ClNO₂ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-130198-05-9-NORMAL · 18,176 △ · 888 KB · SHA-256 bad5b6eb20c2e7f2

Download 3D model

Model
N,N-Didesmethylvenlafaxine hydrochloride · 130198-05-9
InChIKey
NTKXIDDUCSFBBF-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9)
License & provenance record
N,N-Didesmethylvenlafaxine hydrochloride (CAS 130198-05-9) →
MolGod molecule record
N,N-Didesmethylvenlafaxine hydrochloride →
Source data
PubChem CID 9795856 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
bad5b6eb20c2e7f236d4cb7ea878f004dc0ec7d2a7691fedaaf5e886b73e3002
MD5 (STL)
206b7f481fd54efcc639d902d7afa21a
Model identifier
MG-STL-130198-05-9
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.

—