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Molecule
4-(3-Phenylpropyl)Pyridine
CAS: 2057-49-0 · C14H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2057-49-0
- Molecular Formula
- C14H15N
- Molecular Mass
- 197.28 g/mol
Identifiers
CAS Registry Number
2057-49-0
SMILES
c1ccc(CCCc2ccncc2)cc1
InChI Key
AQIIVEISJBBUCR-UHFFFAOYSA-N
InChI
InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
Names and Synonyms
- 4-(3-Phenylpropyl)Pyridine Synonym
- Pyridine, 4-(3-phenylpropyl)- Synonym
- 4-(3-Phenylpropyl)pyridine Synonym
- 4-Phenylpropylpyridine Synonym
- 1-(4-Pyridyl)-3-phenylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.28 g/mol | CAS Common Chemistry |
| 197.28100000000003 g/mol | RDKit | |
| 197.281 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0224 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 322 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AQIIVEISJBBUCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(3-Phenylpropyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.2569000000000017 | RDKit |
| 3.2569 | RDKit | |
| Molar Refractivity | 62.70400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 197.12044948 g/mol | RDKit |
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 |
|---|
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 = 197.28 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15N.
