1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium

C14H20Cl2NO+ — CID 2262285

IUPAC1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
SMILESClc1cccc(OCCC[NH+]2CCCCC2)c1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-4-7-13(14(12)16)18-11-5-10-17-8-2-1-3-9-17/h4,6-7H,1-3,5,8-11H2/p+1
InChIKeyZUOXOTARQOPZQO-UHFFFAOYSA-O
MW289.23 g/mol
LogP2.83
Rot. Bonds5

About 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium

1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium (PubChem CID 2262285) has the molecular formula C14H20Cl2NO+ and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
PubChem CID2262285
Molecular FormulaC14H20Cl2NO+
Molecular Weight289.23 g/mol
Exact Mass288.09
IUPAC Name1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
SMILESClc1cccc(OCCC[NH+]2CCCCC2)c1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-4-7-13(14(12)16)18-11-5-10-17-8-2-1-3-9-17/h4,6-7H,1-3,5,8-11H2/p+1
InChIKeyZUOXOTARQOPZQO-UHFFFAOYSA-O
XLogP2.83
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
3-(2,3-dichlorophenoxy)propane-1-thiol
CID 79019605
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium?
The IUPAC name of 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium (CID 2262285) is 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium.
What is the SMILES notation for 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium?
The canonical SMILES for 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium is Clc1cccc(OCCC[NH+]2CCCCC2)c1Cl.
What is the InChIKey of 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium?
The InChIKey is ZUOXOTARQOPZQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19Cl2NO/c15-12-6-4-7-13(14(12)16)18-11-5-10-17-8-2-1-3-9-17/h4,6-7H,1-3,5,8-11H2/p+1.
What are the key properties of 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium?
1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium has a molecular weight of 289.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium is sourced from PubChem (CID 2262285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).