Pyrrobutamine

C₂₀H₂₂ClN — CID 8669

About Pyrrobutamine

Pyrrobutamine (PubChem CID 8669) has the molecular formula C₂₀H₂₂ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine.

Molecular Properties

• Compound Name: Pyrrobutamine
• PubChem CID: 8669
• Molecular Formula: C₂₀H₂₂ClN
• Molecular Weight: 311.86 g/mol
• Exact Mass: 311.14
• IUPAC Name: 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine
• SMILES: Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
• InChI: InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2
• InChIKey: WDYYVNNRTDZKAZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Pyrrobutamine?

The IUPAC name of Pyrrobutamine (CID 8669) is 1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine.

What is the SMILES notation for Pyrrobutamine?

The canonical SMILES for Pyrrobutamine is Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1.

What is the InChIKey of Pyrrobutamine?

The InChIKey is WDYYVNNRTDZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2.

What are the key properties of Pyrrobutamine?

Pyrrobutamine has a molecular weight of 311.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Pyrrobutamine is sourced from PubChem (CID 8669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8669 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2334 — approved-drug record (CC BY-SA 4.0)

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