1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine

C12H24BrNO — CID 103537315

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine
SMILESCCC(CC)(CBr)CN1CCC(OC)C1
InChIInChI=1S/C12H24BrNO/c1-4-12(5-2,9-13)10-14-7-6-11(8-14)15-3/h11H,4-10H2,1-3H3
InChIKeyJHEMDXRDZRPREG-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.91
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine

1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine (PubChem CID 103537315) has the molecular formula C12H24BrNO and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine
PubChem CID103537315
Molecular FormulaC12H24BrNO
Molecular Weight278.23 g/mol
Exact Mass277.10
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine
SMILESCCC(CC)(CBr)CN1CCC(OC)C1
InChIInChI=1S/C12H24BrNO/c1-4-12(5-2,9-13)10-14-7-6-11(8-14)15-3/h11H,4-10H2,1-3H3
InChIKeyJHEMDXRDZRPREG-UHFFFAOYSA-N
XLogP2.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine (CID 103537315) is 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine is CCC(CC)(CBr)CN1CCC(OC)C1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine?
The InChIKey is JHEMDXRDZRPREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO/c1-4-12(5-2,9-13)10-14-7-6-11(8-14)15-3/h11H,4-10H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine?
1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine has a molecular weight of 278.23 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-3-methoxypyrrolidine is sourced from PubChem (CID 103537315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).