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Selegiline
CAS: 14611-51-9 | C13H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14611-51-9
Molecular Formula:
C13H17N
Molecular Mass:
187.29 g/mol
Names and Synonyms:
Selegiline
Benzeneethanamine, N,α-dimethyl-N-2-propyn-1-yl-, (αR)-
Phenethylamine, N,α-dimethyl-N-2-propynyl-, L-(-)-
Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, (R)-
Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, (αR)-
(αR)-N,α-Dimethyl-N-2-propyn-1-ylbenzeneethanamine
(-)-Deprenyl
(-)-Deprenil
Selegiline
(R)-(-)-Deprenyl
l-Deprenyl
(-)-Selegiline
Anipryl
Selgene
(R)-Selegiline
Zelapar
Emsam TTS
Selegina
Emsam
(R)-Deprenyl
Identifiers:
SMILES:
C#CCN(C)[C@H](C)Cc1ccccc1
InChI:
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Key Properties
Boiling Point
92-93 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
137.5-139 °C
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 | 187.29 g/mol | CAS Common Chemistry |
| 187.286 g/mol | RDKit | |
| 187.136099544 g/mol | RDKit | |
| Boiling Point | 92-93 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CCN(C)C(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEZLKOACVSPNER-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 137.5-139 °C | CAS Common Chemistry |
| Name | Selegiline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.1826 | RDKit |
| Molar Refractivity | 61.07100000000004 | RDKit |
