3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine

C₁₀H₁₈BrN — CID 107901143

About 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine

3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine (PubChem CID 107901143) has the molecular formula C₁₀H₁₈BrN and a molecular weight of 232.16 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine.

Molecular Properties

• Compound Name: 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine
• PubChem CID: 107901143
• Molecular Formula: C₁₀H₁₈BrN
• Molecular Weight: 232.16 g/mol
• Exact Mass: 231.06
• IUPAC Name: 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine
• SMILES: CC(C)=CCN1CCC(CBr)C1
• InChI: InChI=1S/C10H18BrN/c1-9(2)3-5-12-6-4-10(7-11)8-12/h3,10H,4-8H2,1-2H3
• InChIKey: ILGIZAONOCCJEP-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.16
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine?

The IUPAC name of 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine (CID 107901143) is 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine.

What is the SMILES notation for 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine?

The canonical SMILES for 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine is CC(C)=CCN1CCC(CBr)C1.

What is the InChIKey of 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine?

The InChIKey is ILGIZAONOCCJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN/c1-9(2)3-5-12-6-4-10(7-11)8-12/h3,10H,4-8H2,1-2H3.

What are the key properties of 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine?

3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine has a molecular weight of 232.16 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-1-(3-methylbut-2-enyl)pyrrolidine is sourced from PubChem (CID 107901143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107901143 — identifiers, structure, computed properties (public domain)

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