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Trans-N,N′-Dimethyl-1,2-Cyclohexanediamine
CAS: 67579-81-1 | C8H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67579-81-1
Molecular Formula:
C8H18N2
Molecular Weight:
142.246 g/mol
Names and Synonyms:
Trans-N,N′-Dimethyl-1,2-Cyclohexanediamine
1,2-Cyclohexanediamine, N1,N2-dimethyl-, (1R,2R)-rel-
1,2-Cyclohexanediamine, N,N′-dimethyl-, trans-
1,2-Cyclohexanediamine, N,N′-dimethyl-, (1R,2R)-rel-
rel-(1R,2R)-N1,N2-Dimethyl-1,2-cyclohexanediamine
N,N′-Dimethyl-trans-1,2-cyclohexanediamine
trans-1,2-Bis(methylamino)cyclohexane
trans-N,N′-Dimethyl-1,2-cyclohexanediamine
trans-N,N′-Dimethyl-1,2-diaminocyclohexane
Identifiers:
SMILES:
CN[C@H]1CCCC[C@@H]1NC
InChI:
InChI=1/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8-/s2
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 | 142.25 g/mol | Legacy Database |
| cas-canonical-smile | N(C)C1CCCCC1NC None | Legacy Database |
| cas-inchi | InChI=1/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8-/s2 None | Legacy Database |
| cas-inchi-key | InChIKey=JRHPOFJADXHYBR-YZYOREDDNA-N None | Legacy Database |
| cas-name | trans-N,N′-Dimethyl-1,2-cyclohexanediamine None | Legacy Database |
| LogP | 0.7363999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.246 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.146998576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.16340000000002 | RDKit |
