Back to Search
Molecule
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
Identifiers
CAS Registry Number
14611-51-9
SMILES
C#CCN(C)[C@H](C)Cc1ccccc1
InChI Key
MEZLKOACVSPNER-GFCCVEGCSA-N
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
Names and Synonyms
- Selegiline Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propyn-1-yl-, (αR)- Synonym
- Phenethylamine, N,α-dimethyl-N-2-propynyl-, L-(-)- Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, (R)- Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, (αR)- Synonym
- (αR)-N,α-Dimethyl-N-2-propyn-1-ylbenzeneethanamine Synonym
- (-)-Deprenyl Synonym
- (-)-Deprenil Synonym
- Selegiline Synonym
- (R)-(-)-Deprenyl Synonym
- l-Deprenyl Synonym
- (-)-Selegiline Synonym
- Anipryl Synonym
- Selgene Synonym
- (R)-Selegiline Synonym
- Zelapar Synonym
- Emsam TTS Synonym
- Selegina Synonym
- Emsam Synonym
- (R)-Deprenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.29 g/mol | CAS Common Chemistry |
| 187.286 g/mol | RDKit | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 2.1826 | RDKit |
| Molar Refractivity | 61.07100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 187.136099544 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 187.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17N.
