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4-(3-Phenylpropyl)Pyridine
CAS: 2057-49-0 | C14H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2057-49-0
Molecular Formula:
C14H15N
Molecular Mass:
197.28 g/mol
Names and Synonyms:
4-(3-Phenylpropyl)Pyridine
Pyridine, 4-(3-phenylpropyl)-
4-(3-Phenylpropyl)pyridine
4-Phenylpropylpyridine
1-(4-Pyridyl)-3-phenylpropane
Identifiers:
SMILES:
c1ccc(CCCc2ccncc2)cc1
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
Key Properties
Boiling Point
322 °C
CAS Common Chemistry
Density
1.02 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.28 g/mol | CAS Common Chemistry |
| 197.28100000000003 g/mol | RDKit | |
| 197.12044948 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0224 g/cm3 @ Temp: 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 |
| LogP | 3.2569000000000017 | RDKit |
| Molar Refractivity | 62.70400000000004 | RDKit |
