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Molecule
3-Azetidinamine, N,N-Dimethyl-, Hydrochloride (1:2)
CAS: 124668-49-1 · C5H14Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124668-49-1
- Molecular Formula
- C5H14Cl2N2
- Molecular Mass
- 173.09 g/mol
Identifiers
CAS Registry Number
124668-49-1
SMILES
CN(C)C1CNC1.Cl.Cl
InChI Key
DHXXDTCOJUYKOQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2.2ClH/c1-7(2)5-3-6-4-5;;/h5-6H,3-4H2,1-2H3;2*1H
Names and Synonyms
- 3-Azetidinamine, N,N-Dimethyl-, Hydrochloride (1:2) Systematic Name
- 3-Azetidinamine, N,N-dimethyl-, hydrochloride (1:2) Synonym
- 3-Azetidinamine, N,N-dimethyl-, dihydrochloride Synonym
- 3-(Dimethylamino)azetidine dihydrochloride Synonym
- N,N-Dimethylazetidin-3-amine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.09 g/mol | CAS Common Chemistry |
| 173.08700000000002 g/mol | RDKit | |
| 173.087 g/mol | RDKit | |
| 173.081 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1CC(N(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2.2ClH/c1-7(2)5-3-6-4-5;;/h5-6H,3-4H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=DHXXDTCOJUYKOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Azetidinamine, N,N-dimethyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 0.3633999999999998 | RDKit |
| 0.3634 | RDKit | |
| Molar Refractivity | 44.84070000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.05340380799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 173.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H14Cl2N2.
