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Rel-(2R,6S)-2,6-Dimethylpiperazine
CAS: 21655-48-1 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21655-48-1
Molecular Formula:
C6H14N2
Molecular Weight:
114.192 g/mol
Names and Synonyms:
Rel-(2R,6S)-2,6-Dimethylpiperazine
Piperazine, 2,6-dimethyl-, (2R,6S)-rel-
Piperazine, 2,6-dimethyl-, cis-
rel-(2R,6S)-2,6-Dimethylpiperazine
cis-2,6-Dimethylpiperazine
cis-3,5-Dimethylpiperazine
Identifiers:
SMILES:
C[C@@H]1CNC[C@H](C)N1
InChI:
InChI=1/C6H14N2/c1-5-3-7-4-6(2)8-5/h5-8H,3-4H2,1-2H3/t5-,6+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.192 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.043800000000000006 | RDKit |
| molecular_mass | 114.19 g/mol | Legacy Database |
| cas-canonical-smile | N1CC(NC(C)C1)C None | Legacy Database |
| cas-inchi | InChI=1/C6H14N2/c1-5-3-7-4-6(2)8-5/h5-8H,3-4H2,1-2H3/t5-,6+ None | Legacy Database |
| cas-inchi-key | InChIKey=IFNWESYYDINUHV-OLQVQODUNA-N None | Legacy Database |
| cas-melting-point | 115-116 °C @ Solvent: Diethyl ether None | Legacy Database |
| cas-name | rel-(2R,6S)-2,6-Dimethylpiperazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.92939999999999 | RDKit |
