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Molecule
1,2,3,6-Tetrahydro-4-Phenylpyridine
CAS: 10338-69-9 · C11H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10338-69-9
- Molecular Formula
- C11H13N
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
10338-69-9
SMILES
C1=C(c2ccccc2)CCNC1
InChI Key
OMPXTQYWYRWWPH-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2
Names and Synonyms
- 1,2,3,6-Tetrahydro-4-Phenylpyridine Synonym
- Pyridine, 1,2,3,6-tetrahydro-4-phenyl- Synonym
- 1,2,3,6-Tetrahydro-4-phenylpyridine Synonym
- 4-Phenyl-1,2,5,6-tetrahydropyridine Synonym
- 4-Phenyl-1,2,3,6-tetrahydropyridine Synonym
- 1,2,5,6-Tetrahydro-4-phenylpyridine Synonym
- NSC 54451 Synonym
- 4-Phenyl-3,6-dihydro-2H-pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.232 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C2=CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OMPXTQYWYRWWPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,6-Tetrahydro-4-phenylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.0633 | RDKit |
| 2.26 | chempirical lib | |
| Molar Refractivity | 51.90570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 1.5 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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| 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 = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
