Selegiline

C₁₃H₁₇N — CID 26757

About Selegiline

Selegiline (PubChem CID 26757) has the molecular formula C₁₃H₁₇N and a molecular weight of 187.29 g/mol. Its IUPAC name is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine.

Molecular Properties

• Compound Name: Selegiline
• PubChem CID: 26757
• Molecular Formula: C₁₃H₁₇N
• Molecular Weight: 187.29 g/mol
• Exact Mass: 187.14
• IUPAC Name: (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
• 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
• InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
• XLogP: 2.18
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.29
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Selegiline?

The IUPAC name of Selegiline (CID 26757) is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine.

What is the SMILES notation for Selegiline?

The canonical SMILES for Selegiline is C#CCN(C)[C@H](C)Cc1ccccc1.

What is the InChIKey of Selegiline?

The InChIKey is MEZLKOACVSPNER-GFCCVEGCSA-N. The full InChI is 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.

What are the key properties of Selegiline?

Selegiline has a molecular weight of 187.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Selegiline is sourced from PubChem (CID 26757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26757 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2429 — approved-drug record (CC BY-SA 4.0)

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