1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium

C12H16Cl2NO+ — CID 7446277

IUPAC1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
SMILESClc1ccc(OCC[NH+]2CCCC2)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2/p+1
InChIKeyYFMOKECXKNYEFE-UHFFFAOYSA-O
MW261.17 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium

1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium (PubChem CID 7446277) has the molecular formula C12H16Cl2NO+ and a molecular weight of 261.17 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
PubChem CID7446277
Molecular FormulaC12H16Cl2NO+
Molecular Weight261.17 g/mol
Exact Mass260.06
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
SMILESClc1ccc(OCC[NH+]2CCCC2)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2/p+1
InChIKeyYFMOKECXKNYEFE-UHFFFAOYSA-O
XLogP2.05
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
2-piperidin-1-ium-1-ylethyl 2,4-dichlorobenzoate
CID 7321548
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium (CID 7446277) is 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium is Clc1ccc(OCC[NH+]2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium?
The InChIKey is YFMOKECXKNYEFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15Cl2NO/c13-10-3-4-12(11(14)9-10)16-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2/p+1.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium?
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium has a molecular weight of 261.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 7446277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).