2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H24BrN — CID 115561223

IUPAC2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)C(CBr)CN1CC2CCCC2C1
InChIInChI=1S/C13H24BrN/c1-10(2)13(6-14)9-15-7-11-4-3-5-12(11)8-15/h10-13H,3-9H2,1-2H3
InChIKeyAHUBDCMPAUVZMY-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.39
Rot. Bonds4

About 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 115561223) has the molecular formula C13H24BrN and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID115561223
Molecular FormulaC13H24BrN
Molecular Weight274.25 g/mol
Exact Mass273.11
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)C(CBr)CN1CC2CCCC2C1
InChIInChI=1S/C13H24BrN/c1-10(2)13(6-14)9-15-7-11-4-3-5-12(11)8-15/h10-13H,3-9H2,1-2H3
InChIKeyAHUBDCMPAUVZMY-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole 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 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 115561223) is 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(C)C(CBr)CN1CC2CCCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is AHUBDCMPAUVZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN/c1-10(2)13(6-14)9-15-7-11-4-3-5-12(11)8-15/h10-13H,3-9H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 274.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 115561223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).