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1-(2-Pyridinyl)Cyclohexanemethanamine
CAS: 204067-08-3 | C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
204067-08-3
Molecular Formula:
C12H18N2
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(2-Pyridinyl)Cyclohexanemethanamine
Cyclohexanemethanamine, 1-(2-pyridinyl)-
1-[1-(Pyridin-2-yl)cyclohexyl]methanamine
[1-(2-Pyridinyl)cyclohexyl]methanamine
1-(2-Pyridinyl)cyclohexanemethanamine
(1-(Pyridin-2-yl)cyclohexyl)methanamine
[1-(Pyridin-2-yl)cyclohexyl]methanamine
Identifiers:
SMILES:
NCC1(c2ccccn2)CCCCC1
InChI:
InChI=1S/C12H18N2/c13-10-12(7-3-1-4-8-12)11-6-2-5-9-14-11/h2,5-6,9H,1,3-4,7-8,10,13H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.2899999999999 g/mol | RDKit | |
| 190.146998576 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1C2(CN)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c13-10-12(7-3-1-4-8-12)11-6-2-5-9-14-11/h2,5-6,9H,1,3-4,7-8,10,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGYWBGLMCUFVOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Pyridinyl)cyclohexanemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 2.2422000000000004 | RDKit |
| Molar Refractivity | 58.05440000000004 | RDKit |
