Selegiline Hydrochloride

C13H18ClN — CID 26758

IUPAC(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine;hydrochloride
SMILESC[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl
InChIInChI=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
InChIKeyIYETZZCWLLUHIJ-UTONKHPSSA-N
MW223.74 g/mol
LogP—
Rot. Bonds4

About Selegiline Hydrochloride

Selegiline Hydrochloride (PubChem CID 26758) has the molecular formula C13H18ClN and a molecular weight of 223.74 g/mol. Its IUPAC name is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameSelegiline Hydrochloride
PubChem CID26758
Molecular FormulaC13H18ClN
Molecular Weight223.74 g/mol
Exact Mass223.11
IUPAC Name(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine;hydrochloride
SMILESC[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl
InChIInChI=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
InChIKeyIYETZZCWLLUHIJ-UTONKHPSSA-N
XLogP—
TPSA3.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity195

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3014024
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Pargyline
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CID 31202
Benzphetamine
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Benzyldimethylstearylammonium chloride
CID 31204
Benzyltrimethylammonium chloride
CID 5963
Benzyldimethyltetradecylammonium chloride
CID 8755
N,N-Dimethylphenylethylamine
CID 25125
Pargyline Hydrochloride
CID 9373

Frequently Asked Questions

What is the IUPAC name of Selegiline Hydrochloride?
The IUPAC name of Selegiline Hydrochloride (CID 26758) is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine;hydrochloride.
What is the SMILES notation for Selegiline Hydrochloride?
The canonical SMILES for Selegiline Hydrochloride is C[C@H](CC1=CC=CC=C1)N(C)CC#C.Cl.
What is the InChIKey of Selegiline Hydrochloride?
The InChIKey is IYETZZCWLLUHIJ-UTONKHPSSA-N. The full InChI is 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.
What are the key properties of Selegiline Hydrochloride?
Selegiline Hydrochloride has a molecular weight of 223.74 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Selegiline Hydrochloride is sourced from PubChem (CID 26758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).