3-bromo-1-butan-2-ylpyrrolidine

C8H16BrN — CID 80675941

IUPAC3-bromo-1-butan-2-ylpyrrolidine
SMILESCCC(C)N1CCC(Br)C1
InChIInChI=1S/C8H16BrN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyHQHONOPYMKPCHH-UHFFFAOYSA-N
MW206.13 g/mol
LogP2.25
Rot. Bonds2

About 3-bromo-1-butan-2-ylpyrrolidine

3-bromo-1-butan-2-ylpyrrolidine (PubChem CID 80675941) has the molecular formula C8H16BrN and a molecular weight of 206.13 g/mol. Its IUPAC name is 3-bromo-1-butan-2-ylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-butan-2-ylpyrrolidine
PubChem CID80675941
Molecular FormulaC8H16BrN
Molecular Weight206.13 g/mol
Exact Mass205.05
IUPAC Name3-bromo-1-butan-2-ylpyrrolidine
SMILESCCC(C)N1CCC(Br)C1
InChIInChI=1S/C8H16BrN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyHQHONOPYMKPCHH-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butan-2-ylpyrrolidine?
The IUPAC name of 3-bromo-1-butan-2-ylpyrrolidine (CID 80675941) is 3-bromo-1-butan-2-ylpyrrolidine.
What is the SMILES notation for 3-bromo-1-butan-2-ylpyrrolidine?
The canonical SMILES for 3-bromo-1-butan-2-ylpyrrolidine is CCC(C)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-butan-2-ylpyrrolidine?
The InChIKey is HQHONOPYMKPCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-1-butan-2-ylpyrrolidine?
3-bromo-1-butan-2-ylpyrrolidine has a molecular weight of 206.13 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butan-2-ylpyrrolidine is sourced from PubChem (CID 80675941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).