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Molecule
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
Identifiers
CAS Registry Number
14611-52-0
SMILES
C#CCN(C)[C@H](C)Cc1ccccc1.Cl
InChI Key
IYETZZCWLLUHIJ-UTONKHPSSA-N
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
Names and Synonyms
- Selegiline Hydrochloride Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propyn-1-yl-, hydrochloride (1:1), (αR)- Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, hydrochloride, (R)- Synonym
- Benzeneethanamine, N,α-dimethyl-N-2-propynyl-, hydrochloride, (αR)- Synonym
- (-)-Deprenil hydrochloride Synonym
- l-Deprenyl hydrochloride Synonym
- (-)-Deprenyl hydrochloride Synonym
- Eldepryl Synonym
- Selegiline hydrochloride Synonym
- Movergan Synonym
- Eldeprine Synonym
- Jumex Synonym
- Plurimen Synonym
- FP Tablet 2.5 Synonym
- R-Selegiline hydrochloride Synonym
- Tonus Synonym
- (R)-(-)-Deprenyl hydrochloride Synonym
- (R)-N-Methyl-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.75 g/mol | CAS Common Chemistry |
| 223.747 g/mol | RDKit | |
| 223.744 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 2.6044000000000014 | RDKit |
| 2.6044 | RDKit | |
| Molar Refractivity | 68.31900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 223.112777256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 223.75 g/mol. Edit any field — others recompute live.
