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Molecule
1-Methyl-3-Phenylpiperidine
CAS: 19509-11-6 · C12H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19509-11-6
- Molecular Formula
- C12H17N
- Molecular Mass
- 175.28 g/mol
Identifiers
CAS Registry Number
19509-11-6
SMILES
CN1CCCC(c2ccccc2)C1
InChI Key
AVIAGAGHRPKXCE-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
Names and Synonyms
- 1-Methyl-3-Phenylpiperidine Systematic Name
- Piperidine, 1-methyl-3-phenyl- Synonym
- 1-Methyl-3-phenylpiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.28 g/mol | CAS Common Chemistry |
| 175.27499999999998 g/mol | RDKit | |
| 175.275 g/mol | RDKit | |
| Name | 1-Methyl-3-phenylpiperidine | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2CN(C)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVIAGAGHRPKXCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.495800000000001 | RDKit |
| 2.4958 | RDKit | |
| Molar Refractivity | 55.914000000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 175.136099544 g/mol | RDKit |
| Boiling Point | 126 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 175.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N.
