3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine

C12H24ClNO — CID 103037292

IUPAC3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
SMILESCOC(C)(C)CCN1CCC(CCCl)C1
InChIInChI=1S/C12H24ClNO/c1-12(2,15-3)6-9-14-8-5-11(10-14)4-7-13/h11H,4-10H2,1-3H3
InChIKeyCXMUHFDCFUEXLL-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.75
Rot. Bonds6

About 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine

3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine (PubChem CID 103037292) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
PubChem CID103037292
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
SMILESCOC(C)(C)CCN1CCC(CCCl)C1
InChIInChI=1S/C12H24ClNO/c1-12(2,15-3)6-9-14-8-5-11(10-14)4-7-13/h11H,4-10H2,1-3H3
InChIKeyCXMUHFDCFUEXLL-UHFFFAOYSA-N
XLogP2.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
[1-(3-methoxy-3-methylbutyl)pyrrolidin-3-yl]methanamine
CID 103034833
1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
CID 69446979
3-ethyl-1-(3-methoxy-3-methylbutyl)piperidin-4-amine
CID 103032483
3-(2-chloroethyl)-1-(2-methoxyethyl)piperidine
CID 63388660
3-[3-(2-chloroethyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 114800653
3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
CID 114800524
3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile
CID 12612443
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutan-2-ol
CID 115679530
1-(3-methoxy-3-methylbutyl)piperidine-4-carbonitrile
CID 102977110
3-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)piperidine
CID 115518381
4-(2-chloroethyl)-1-methylpiperidine
CID 22568277

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine (CID 103037292) is 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine is COC(C)(C)CCN1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine?
The InChIKey is CXMUHFDCFUEXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-12(2,15-3)6-9-14-8-5-11(10-14)4-7-13/h11H,4-10H2,1-3H3.
What are the key properties of 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine?
3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine has a molecular weight of 233.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine is sourced from PubChem (CID 103037292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).