Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane

CAS 38891-59-7  ·  C20H28ClNO4  ·  MW 381.9 g/mol

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3D model Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane, CAS 38891-59-7, molecular formula C20H28ClNO4, molar mass 381.9 g/mol
About Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane

Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane is a chemical compound registered under number CAS 38891-59-7, with the molecular formula C20H28ClNO4, and a molar mass of 381.9 g/mol.

The molecule contains 54 atoms connected by 54 chemical bonds. The full systematic IUPAC name of this compound is 2-aminoethanol;2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol. 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 = 99.2 Ų, 4 donors and 5 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 formulaC20H28ClNO4
Molar mass381.9 g/mol
IUPAC2-aminoethanol;2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1C(O1)CCl.C(CO)N
InChIKeyDFVYRWKYWYCYBK-UHFFFAOYSA-N
logP (XLogP3)—
PSA99.2 Ų
HBD / HBA4 / 5
PubChem CIDCID 167996465 ↗
Scientific literature

Related literature

1 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

Synonyms
38891-59-7 · Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane · RefChem:861076 · Phenol, 4,4?-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane
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 3 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. 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/167996465
  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)
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7), C20H28ClNO4 - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL previewDownload image

MG-STL-38891-59-7-ENGRAVED · 660,328 △ · 31 MB · SHA-256 252ecca095342562

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

Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7), C20H28ClNO4 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-38891-59-7-NORMAL · 23,040 △ · 1 MB · SHA-256 3ad60514c3476aa5

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Model
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane · 38891-59-7
InChIKey
DFVYRWKYWYCYBK-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7)
License & provenance record
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7) →
MolGod molecule record
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane →
Source data
PubChem CID 167996465 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
3ad60514c3476aa5564e0a7e847004c60596e26a79bd3798e907cc7459ba3130
MD5 (STL)
b9f4bc08132f9832f3902129cb408fef
Model identifier
MG-STL-38891-59-7
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

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

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