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Molecule
1,3-Bis(4′-Pyridyl)Propane
CAS: 17252-51-6 · C13H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17252-51-6
- Molecular Formula
- C13H14N2
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
17252-51-6
SMILES
c1cc(CCCc2ccncc2)ccn1
InChI Key
OGNCVVRIKNGJHQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
Names and Synonyms
- 1,3-Bis(4′-Pyridyl)Propane Synonym
- Pyridine, 4,4′-(1,3-propanediyl)bis- Synonym
- Pyridine, 4,4′-trimethylenedi- Synonym
- 4,4′-(1,3-Propanediyl)bis[pyridine] Synonym
- 1,3-Di-4-pyridylpropane Synonym
- 4,4′-Trimethylenedipyridine Synonym
- 4,4′-Trimethylenebispyridine Synonym
- 1,3-Bis(4-pyridyl)propane Synonym
- 4,4′-Bis(1,3-propanediyl)pyridine Synonym
- 1,3-Bis(4-pyridinyl)propane Synonym
- NSC 42785 Synonym
- 1,3-Bis(4′-pyridyl)propane Synonym
- 1,3-Bi(4-pyridyl)propane Synonym
- 1,3-Di(pyridin-4-yl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.269 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)CCCC=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGNCVVRIKNGJHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-60 °C | CAS Common Chemistry |
| Name | 1,3-Bis(4′-pyridyl)propane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.6519000000000004 | RDKit |
| 2.6519 | RDKit | |
| Molar Refractivity | 60.49900000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 198.115698448 g/mol | RDKit |
| Boiling Point | 158-162 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 198.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2.
