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Molecule
N-Octyl-4-Pyridinamine
CAS: 64690-19-3 · C13H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64690-19-3
- Molecular Formula
- C13H22N2
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
64690-19-3
SMILES
CCCCCCCCN=c1cc[nH]cc1
InChI Key
RHDWCSIBVZKRRU-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N2/c1-2-3-4-5-6-7-10-15-13-8-11-14-12-9-13/h8-9,11-12H,2-7,10H2,1H3,(H,14,15)
Names and Synonyms
- N-Octyl-4-Pyridinamine Synonym
- 4-Pyridinamine, N-octyl- Synonym
- N-Octyl-4-pyridinamine Synonym
- 4-(Octylamino)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.33300000000006 g/mol | RDKit | |
| 206.333 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)NCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2/c1-2-3-4-5-6-7-10-15-13-8-11-14-12-9-13/h8-9,11-12H,2-7,10H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RHDWCSIBVZKRRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-73 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | N-Octyl-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.15 Ų | RDKit |
| LogP | 3.275900000000002 | RDKit |
| 3.2759 | RDKit | |
| 3.34 | chempirical lib | |
| Molar Refractivity | 64.59870000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 206.17829870399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22N2.
