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Molecule
Ethanol, 2-[2-(1-Piperazinyl)Ethoxy]-, Hydrochloride (1:2)
CAS: 85293-16-9 · C8H20Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85293-16-9
- Molecular Formula
- C8H20Cl2N2O2
- Molecular Mass
- 247.17 g/mol
Identifiers
CAS Registry Number
85293-16-9
SMILES
Cl.Cl.OCCOCCN1CCNCC1
InChI Key
JCYZKOJFYMJJTJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O2.2ClH/c11-6-8-12-7-5-10-3-1-9-2-4-10;;/h9,11H,1-8H2;2*1H
Names and Synonyms
- Ethanol, 2-[2-(1-Piperazinyl)Ethoxy]-, Hydrochloride (1:2) Systematic Name
- Ethanol, 2-[2-(1-piperazinyl)ethoxy]-, hydrochloride (1:2) Synonym
- Ethanol, 2-[2-(1-piperazinyl)ethoxy]-, dihydrochloride Synonym
- 1-[2(2-Hydroxyethoxy)ethyl]piperazine dihydrochloride Synonym
- 2-(2-(Piperazin-1-yl)ethoxy)ethanol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.17 g/mol | CAS Common Chemistry |
| 247.16599999999994 g/mol | RDKit | |
| 247.166 g/mol | RDKit | |
| 247.16 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCCOCCN1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O2.2ClH/c11-6-8-12-7-5-10-3-1-9-2-4-10;;/h9,11H,1-8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=JCYZKOJFYMJJTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-[2-(1-piperazinyl)ethoxy]-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.730000000000004 Ų | RDKit |
| 44.73 Ų | RDKit | |
| 44.5 Ų | chempirical lib | |
| LogP | -0.2558999999999998 | RDKit |
| -0.2559 | RDKit | |
| Molar Refractivity | 61.710500000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 246.09018324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 247.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20Cl2N2O2.
