1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium

C14H20Cl2NO+ — CID 7381393

IUPAC1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+](CCOc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H19Cl2NO/c1-11-4-6-17(7-5-11)8-9-18-12-2-3-13(15)14(16)10-12/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyYBNZHOBCZGSLGG-UHFFFAOYSA-O
MW289.23 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium

1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium (PubChem CID 7381393) has the molecular formula C14H20Cl2NO+ and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
PubChem CID7381393
Molecular FormulaC14H20Cl2NO+
Molecular Weight289.23 g/mol
Exact Mass288.09
IUPAC Name1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+](CCOc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H19Cl2NO/c1-11-4-6-17(7-5-11)8-9-18-12-2-3-13(15)14(16)10-12/h2-3,10-11H,4-9H2,1H3/p+1
InChIKeyYBNZHOBCZGSLGG-UHFFFAOYSA-O
XLogP2.69
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269412
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
CID 7379553
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
CID 39102880
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 7394169
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
N-[2-(3,4-dichlorophenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 122097203
N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 63504887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium (CID 7381393) is 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium is CC1CC[NH+](CCOc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium?
The InChIKey is YBNZHOBCZGSLGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19Cl2NO/c1-11-4-6-17(7-5-11)8-9-18-12-2-3-13(15)14(16)10-12/h2-3,10-11H,4-9H2,1H3/p+1.
What are the key properties of 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium?
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium has a molecular weight of 289.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 7381393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).