2-Chloropropyldimethylamine hydrochloride

CAS 4584-49-0  ·  C₅H₁₂ClN·HCl  ·  MW 158.07 g/mol

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3D model 2-Chloropropyldimethylamine hydrochloride, CAS 4584-49-0, molecular formula C₅H₁₂ClN·HCl, molar mass 158.07 g/mol
About 2-Chloropropyldimethylamine hydrochloride

2-Chloropropyldimethylamine hydrochloride is a chemical compound registered under number CAS 4584-49-0, with the molecular formula C₅H₁₂ClN·HCl, and a molar mass of 158.07 g/mol.

The molecule contains 21 atoms connected by 19 chemical bonds. The full systematic IUPAC name of this compound is 2-chloro-N,N-dimethylpropan-1-amine;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 = 3.2 Ų, 1 donors and 1 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 formulaC₅H₁₂ClN·HCl
Molar mass158.07 g/mol
IUPAC2-chloro-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCC(CN(C)C)Cl.Cl
InChIKeyOCWGRWAYARCRTQ-UHFFFAOYSA-N
logP (XLogP3)—
PSA3.2 Ų
HBD / HBA1 / 1
PubChem CIDCID 94294 ↗
GHS safety

Signal word: Danger

GHS06
GHS06
GHS07
GHS07
GHS09
GHS09

H302 — Harmful if swallowed

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

12 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 12)

1976: number of articles 219761981: number of articles 22003: number of articles 120032013: number of articles 22021: number of articles 12021

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
4584-49-0 · 2-chloropropyldimethylamine hydrochloride · (2-Chloropropyl)dimethylamine hydrochloride · NSC 53532 · 2-Chloro-N,N-dimethyl-1-propanamine hydrochloride · AO9WB15SNZ · AI3-26684 · NSC 5367 · EINECS 224-971-7 · 1-Propanamine, 2-chloro-N,N-dimethyl-, hydrochloride · NSC-5367 · UNII-AO9WB15SNZ · NSC-53532 · DTXCID204780 · 1-Propanamine, 2-chloro-N,N-dimethyl-, hydrochloride (1:1)
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/94294
  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)
2-Chloropropyldimethylamine hydrochloride (CAS 4584-49-0), C₅H₁₂ClN·HCl - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N), MolGod STL previewDownload image

MG-STL-4584-49-0-ENGRAVED · 230,610 △ · 11 MB · SHA-256 e5c0d4db62133216

Download 3D model · ENGRAVED · C H Cl N

2-Chloropropyldimethylamine hydrochloride (CAS 4584-49-0), C₅H₁₂ClN·HCl - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-4584-49-0-NORMAL · 8,544 △ · 417 KB · SHA-256 675f6690d03aae7e

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Model
2-Chloropropyldimethylamine hydrochloride · 4584-49-0
InChIKey
OCWGRWAYARCRTQ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 2-Chloropropyldimethylamine hydrochloride (CAS 4584-49-0)
License & provenance record
2-Chloropropyldimethylamine hydrochloride (CAS 4584-49-0) →
MolGod molecule record
2-Chloropropyldimethylamine hydrochloride →
Source data
PubChem CID 94294 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 59d3f622957e · generated 2026-10-08
SHA-256 (STL)
675f6690d03aae7e589763662b8ea162ed6ca4e313d9b668071cdc3be8419a48
MD5 (STL)
15ab20de9ede4670aff112dcb6dac869
Model identifier
MG-STL-4584-49-0
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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