N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine

C₁₂H₂₂N₂ — CID 106223599

About N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine

N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine (PubChem CID 106223599) has the molecular formula C₁₂H₂₂N₂ and a molecular weight of 194.32 g/mol. Its IUPAC name is N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine
• PubChem CID: 106223599
• Molecular Formula: C₁₂H₂₂N₂
• Molecular Weight: 194.32 g/mol
• Exact Mass: 194.18
• IUPAC Name: N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine
• SMILES: C#CC(CCC)N1CCC(NCC)C1
• InChI: InChI=1S/C12H22N2/c1-4-7-12(5-2)14-9-8-11(10-14)13-6-3/h2,11-13H,4,6-10H2,1,3H3
• InChIKey: ZAQXFHAFDZZFKC-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.32
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine?

The IUPAC name of N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine (CID 106223599) is N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine.

What is the SMILES notation for N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine?

The canonical SMILES for N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine is C#CC(CCC)N1CCC(NCC)C1.

What is the InChIKey of N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine?

The InChIKey is ZAQXFHAFDZZFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-7-12(5-2)14-9-8-11(10-14)13-6-3/h2,11-13H,4,6-10H2,1,3H3.

What are the key properties of N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine?

N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine has a molecular weight of 194.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-hex-1-yn-3-ylpyrrolidin-3-amine is sourced from PubChem (CID 106223599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106223599 — identifiers, structure, computed properties (public domain)

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