1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium

C14H20Cl2NO+ — CID 2262554

IUPAC1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
SMILESClc1cccc(OCCCC[NH+]2CCCC2)c1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-5-7-13(14(12)16)18-11-4-3-10-17-8-1-2-9-17/h5-7H,1-4,8-11H2/p+1
InChIKeyVSWPMRLWTJUABS-UHFFFAOYSA-O
MW289.23 g/mol
LogP2.83
Rot. Bonds6

About 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium

1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium (PubChem CID 2262554) has the molecular formula C14H20Cl2NO+ and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
PubChem CID2262554
Molecular FormulaC14H20Cl2NO+
Molecular Weight289.23 g/mol
Exact Mass288.09
IUPAC Name1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
SMILESClc1cccc(OCCCC[NH+]2CCCC2)c1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-5-7-13(14(12)16)18-11-4-3-10-17-8-1-2-9-17/h5-7H,1-4,8-11H2/p+1
InChIKeyVSWPMRLWTJUABS-UHFFFAOYSA-O
XLogP2.83
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
CID 2262285
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
3-(2,3-dichlorophenoxy)propane-1-thiol
CID 79019605
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium (CID 2262554) is 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium is Clc1cccc(OCCCC[NH+]2CCCC2)c1Cl.
What is the InChIKey of 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium?
The InChIKey is VSWPMRLWTJUABS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19Cl2NO/c15-12-6-5-7-13(14(12)16)18-11-4-3-10-17-8-1-2-9-17/h5-7H,1-4,8-11H2/p+1.
What are the key properties of 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium?
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium has a molecular weight of 289.23 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium is sourced from PubChem (CID 2262554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).