2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine

C13H22ClN — CID 20505263

IUPAC2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
SMILESCC(Cl)C1CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c1-11(14)13-8-5-9-15(13)10-12-6-3-2-4-7-12/h6,11,13H,2-5,7-10H2,1H3
InChIKeyAUKLZZABEKKTHU-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.58
Rot. Bonds3

About 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine

2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine (PubChem CID 20505263) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
PubChem CID20505263
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine
SMILESCC(Cl)C1CCCN1CC1=CCCCC1
InChIInChI=1S/C13H22ClN/c1-11(14)13-8-5-9-15(13)10-12-6-3-2-4-7-12/h6,11,13H,2-5,7-10H2,1H3
InChIKeyAUKLZZABEKKTHU-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine 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-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The IUPAC name of 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine (CID 20505263) is 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine is CC(Cl)C1CCCN1CC1=CCCCC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
The InChIKey is AUKLZZABEKKTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c1-11(14)13-8-5-9-15(13)10-12-6-3-2-4-7-12/h6,11,13H,2-5,7-10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine?
2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine has a molecular weight of 227.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(cyclohexen-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 20505263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).