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Molecule
2-(3-Phenylpropyl)Pyridine
CAS: 2110-18-1 · C14H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2110-18-1
- Molecular Formula
- C14H15N
- Molecular Mass
- 197.28 g/mol
Identifiers
CAS Registry Number
2110-18-1
SMILES
c1ccc(CCCc2ccccn2)cc1
InChI Key
JJJPNTQYUJPWGQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
Names and Synonyms
- 2-(3-Phenylpropyl)Pyridine Synonym
- Pyridine, 2-(3-phenylpropyl)- Synonym
- 2-(3-Phenylpropyl)pyridine 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 |
| 1.0171 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=CC=CC1CCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJJPNTQYUJPWGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(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 | 62.704000000000036 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 |
| Boiling Point | 132-135 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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.
