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Molecule
1-(2-Pyridinyl)Cyclohexanemethanamine
CAS: 204067-08-3 · C12H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 204067-08-3
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
204067-08-3
SMILES
NCC1(c2ccccn2)CCCCC1
InChI Key
XGYWBGLMCUFVOB-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(2-Pyridinyl)Cyclohexanemethanamine Synonym
- Cyclohexanemethanamine, 1-(2-pyridinyl)- Synonym
- 1-[1-(Pyridin-2-yl)cyclohexyl]methanamine Synonym
- [1-(2-Pyridinyl)cyclohexyl]methanamine Synonym
- 1-(2-Pyridinyl)cyclohexanemethanamine Synonym
- (1-(Pyridin-2-yl)cyclohexyl)methanamine Synonym
- [1-(Pyridin-2-yl)cyclohexyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.2899999999999 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 |
| 38.38 Ų | chempirical lib | |
| LogP | 2.2422000000000004 | RDKit |
| 2.2422 | RDKit | |
| Molar Refractivity | 58.05440000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 190.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
