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1-Methyl-3-Phenylpiperidine
CAS: 19509-11-6 | C12H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19509-11-6
Molecular Formula:
C12H17N
Molecular Weight:
175.27499999999998 g/mol
Names and Synonyms:
1-Methyl-3-Phenylpiperidine
1-Methyl-3-phenylpiperidine
Piperidine, 1-methyl-3-phenyl-
Identifiers:
SMILES:
CN1CCCC(c2ccccc2)C1
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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 175.28 g/mol | Legacy Database |
| cas-name | 1-Methyl-3-phenylpiperidine | Legacy Database | |
| cas-boiling-point | 126 °C @ Press: 14 Torr | Legacy Database | |
| cas-canonical-smile | C=1C=CC(=CC1)C2CN(C)CCC2 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=AVIAGAGHRPKXCE-UHFFFAOYSA-N | Legacy Database | |
| LogP | 2.495800000000001 | RDKit | |
| Molecular | Molecular Weight | 175.27499999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.136099544 g/mol | RDKit |
| Heavy | Heavy Atom Count | 13 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 3.24 Ų | RDKit |
| Molar | Molar Refractivity | 55.914000000000044 | RDKit |
