3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine

C8H16BrNO — CID 80689917

IUPAC3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCC(CBr)C1
InChIInChI=1S/C8H16BrNO/c1-11-5-4-10-3-2-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyXWORYKBPBYHNDH-UHFFFAOYSA-N
MW222.13 g/mol
LogP1.35
Rot. Bonds4

About 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine

3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine (PubChem CID 80689917) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine
PubChem CID80689917
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCC(CBr)C1
InChIInChI=1S/C8H16BrNO/c1-11-5-4-10-3-2-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyXWORYKBPBYHNDH-UHFFFAOYSA-N
XLogP1.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine (CID 80689917) is 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine is COCCN1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine?
The InChIKey is XWORYKBPBYHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO/c1-11-5-4-10-3-2-8(6-9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine?
3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine has a molecular weight of 222.13 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2-methoxyethyl)pyrrolidine is sourced from PubChem (CID 80689917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).