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Rel-(2R,6S)-2,6-Dimethylpiperidine
CAS: 766-17-6 | C7H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-17-6
Molecular Formula:
C7H15N
Molecular Weight:
113.204 g/mol
Names and Synonyms:
Rel-(2R,6S)-2,6-Dimethylpiperidine
Piperidine, 2,6-dimethyl-, (2R,6S)-rel-
2,6-Lupetidine, cis-
Piperidine, 2,6-dimethyl-, cis-
rel-(2R,6S)-2,6-Dimethylpiperidine
cis-2,6-Dimethylpiperidine
cis-2,6-Lupetidine
(2R,6S)-2,6-Dimethylpiperidine
meso-2,6-Lupetidine
Identifiers:
SMILES:
C[C@@H]1CCC[C@H](C)N1
InChI:
InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.20 g/mol | Legacy Database |
| cas-boiling-point | 127 °C None | Legacy Database |
| cas-canonical-smile | N1C(C)CCCC1C None | Legacy Database |
| cas-inchi | InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+ None | Legacy Database |
| cas-inchi-key | InChIKey=SDGKUVSVPIIUCF-KNVOCYPGNA-N None | Legacy Database |
| cas-name | rel-(2R,6S)-2,6-Dimethylpiperidine None | Legacy Database |
| LogP | 1.5369 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.204 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.910699999999984 | RDKit |
