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Selegiline Hydrochloride
CAS: 14611-52-0 | C13H18ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14611-52-0
Molecular Formula:
C13H18ClN
Molecular Mass:
223.75 g/mol
Names and Synonyms:
Selegiline Hydrochloride
Benzeneethanamine, N,α-dimethyl-N-2-propyn-1-yl-, hydrochloride (1:1), (αR)-
Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, hydrochloride, (R)-
Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, hydrochloride, (αR)-
(-)-Deprenil hydrochloride
l-Deprenyl hydrochloride
(-)-Deprenyl hydrochloride
Eldepryl
Selegiline hydrochloride
Movergan
Eldeprine
Jumex
Plurimen
FP Tablet 2.5
R-Selegiline hydrochloride
Tonus
(R)-(-)-Deprenyl hydrochloride
(R)-N-Methyl-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine hydrochloride
Identifiers:
SMILES:
C#CCN(C)[C@H](C)Cc1ccccc1.Cl
InChI:
InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1
Key Properties
Melting Point
141-142 °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 | 223.75 g/mol | CAS Common Chemistry |
| 223.747 g/mol | RDKit | |
| 223.112777256 g/mol | RDKit | |
| Canonical SMILES | Cl.C#CCN(C)C(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYETZZCWLLUHIJ-UTONKHPSSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | Selegiline hydrochloride | 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 | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.6044000000000014 | RDKit |
| Molar Refractivity | 68.31900000000003 | RDKit |
