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Molecule
Ethanamine, 2,2′-Oxybis-, Hydrochloride (1:2)
CAS: 60792-79-2 · C4H14Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60792-79-2
- Molecular Formula
- C4H14Cl2N2O
- Molecular Mass
- 177.08 g/mol
Identifiers
CAS Registry Number
60792-79-2
SMILES
Cl.Cl.NCCOCCN
InChI Key
KTCUXFVANABSPX-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2O.2ClH/c5-1-3-7-4-2-6;;/h1-6H2;2*1H
Names and Synonyms
- Ethanamine, 2,2′-Oxybis-, Hydrochloride (1:2) Systematic Name
- Ethanamine, 2,2′-oxybis-, hydrochloride (1:2) Synonym
- Ethanamine, 2,2′-oxybis-, dihydrochloride Synonym
- Ethylamine, 2,2′-oxybis-, dihydrochloride Synonym
- Bis(2-aminoethyl) ether dihydrochloride Synonym
- 2,2′-Oxybis(ethylamine) dihydrochloride Synonym
- 2-(2-Aminoethoxy)ethanamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.08 g/mol | CAS Common Chemistry |
| 177.075 g/mol | RDKit | |
| 177.069 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(CCN)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2O.2ClH/c5-1-3-7-4-2-6;;/h1-6H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=KTCUXFVANABSPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-223 °C | CAS Common Chemistry |
| Name | Ethanamine, 2,2′-oxybis-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.269999999999996 Ų | RDKit |
| 61.27 Ų | RDKit | |
| LogP | -0.2360000000000001 | RDKit |
| -0.236 | RDKit | |
| Molar Refractivity | 43.423800000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.048318428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 177.08 g/mol. Edit any field — others recompute live.
