3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine

C12H24ClN — CID 114800614

IUPAC3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(C)(C)CCN1CCC(CCCl)C1
InChIInChI=1S/C12H24ClN/c1-12(2,3)6-9-14-8-5-11(10-14)4-7-13/h11H,4-10H2,1-3H3
InChIKeyOKLZEVACNQSXIB-UHFFFAOYSA-N
MW217.78 g/mol
LogP3.37
Rot. Bonds4

About 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine

3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine (PubChem CID 114800614) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
PubChem CID114800614
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(C)(C)CCN1CCC(CCCl)C1
InChIInChI=1S/C12H24ClN/c1-12(2,3)6-9-14-8-5-11(10-14)4-7-13/h11H,4-10H2,1-3H3
InChIKeyOKLZEVACNQSXIB-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
CID 103037292
3-(bromomethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 80690905
1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
CID 69446979
[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanol
CID 62372609
1-(3,3-dimethylbutyl)-4-(4,4-dimethylpentyl)piperidine
CID 176826648
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
4-(2-chloroethyl)-1-methylpiperidine
CID 22568277
1-(3,3-dimethylbutyl)pyrrolidin-3-ol
CID 18768948
3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
CID 80676426

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine (CID 114800614) is 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine is CC(C)(C)CCN1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine?
The InChIKey is OKLZEVACNQSXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClN/c1-12(2,3)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-(3,3-dimethylbutyl)pyrrolidine?
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine has a molecular weight of 217.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine is sourced from PubChem (CID 114800614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).