Dimethylaminoethyl acrylate benzyl chloride

CAS 46830-22-2  ·  C₁₄H₂₀ClNO₂  ·  MW 269.77 g/mol

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3D model Dimethylaminoethyl acrylate benzyl chloride, CAS 46830-22-2, molecular formula C₁₄H₂₀ClNO₂, molar mass 269.77 g/mol
About Dimethylaminoethyl acrylate benzyl chloride

Dimethylaminoethyl acrylate benzyl chloride is a chemical compound registered under number CAS 46830-22-2, with the molecular formula C₁₄H₂₀ClNO₂, and a molar mass of 269.77 g/mol.

The molecule contains 38 atoms connected by 37 chemical bonds. The full systematic IUPAC name of this compound is benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride. 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 = 26.3 Ų, 0 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 formulaC₁₄H₂₀ClNO₂
Molar mass269.77 g/mol
IUPACbenzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride
SMILESC[N+](C)(CCOC(=O)C=C)CC1=CC=CC=C1.[Cl-]
InChIKeyZGCZDEVLEULNLJ-UHFFFAOYSA-M
logP (XLogP3)—
PSA26.3 Ų
HBD / HBA0 / 3
PubChem CIDCID 162073 ↗
Scientific literature

Brak articles naukowych dla CAS 46830-22-2 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
46830-22-2 · dimethylaminoethyl acrylate benzyl chloride · benzyldimethyl[2-[(1-oxoallyl)oxy]ethyl]ammonium chloride · EINECS 256-283-8 · ADAMQUAT BZ 80 · n-(2-acryloyloxyethyl)-n-benzyl-n,n-dimethylammonium chloride · FLOCKSTAR PCB 23 · Benzyldimethyl(2-((1-oxoallyl)oxy)ethyl)ammonium chloride · 9330J8T133 · EC 256-283-8 · Benzenemethanaminium, N,N-dimethyl-N-(2-((1-oxo-2-propen-1-yl)oxy)ethyl)-, chloride (1:1) · Benzenemethanaminium, N,N-dimethyl-N-(2-((1-oxo-2-propenyl)oxy)ethyl)-, chloride · (ACRYLOYLOXYETHYL)BENZYLDIMETHYLAMMONIUM CHLORIDE · acryloyloxyethylbenzyldimethylammonium chloride · Benzenemethanaminium, N,N-dimethyl-N-[2-[(1-oxo-2-propenyl)oxy]ethyl]-, chloride
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 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.

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/162073
  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)
Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2), C₁₄H₂₀ClNO₂ - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL previewDownload image

MG-STL-46830-22-2-ENGRAVED · 461,550 △ · 22 MB · SHA-256 d9c7ed1cd84ce945

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Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2), C₁₄H₂₀ClNO₂ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-46830-22-2-NORMAL · 16,192 △ · 791 KB · SHA-256 ce6d52dc75a3a891

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Model
Dimethylaminoethyl acrylate benzyl chloride · 46830-22-2
InChIKey
ZGCZDEVLEULNLJ-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2)
License & provenance record
Dimethylaminoethyl acrylate benzyl chloride (CAS 46830-22-2) →
MolGod molecule record
Dimethylaminoethyl acrylate benzyl chloride →
Source data
PubChem CID 162073 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
ce6d52dc75a3a891af0e63cddb8abe3ff7e3c90ab0255bcf0f2c5c93f5161ff7
MD5 (STL)
ee1010d84636de8933608050db375a64
Model identifier
MG-STL-46830-22-2
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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