4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium

C17H26NO+ — CID 2297396

IUPAC4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
SMILESC=CCc1ccccc1OCC[NH+]1CCC(C)CC1
InChIInChI=1S/C17H25NO/c1-3-6-16-7-4-5-8-17(16)19-14-13-18-11-9-15(2)10-12-18/h3-5,7-8,15H,1,6,9-14H2,2H3/p+1
InChIKeyAYDYTNJTPKMUBK-UHFFFAOYSA-O
MW260.40 g/mol
LogP2.11
Rot. Bonds6

About 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium

4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium (PubChem CID 2297396) has the molecular formula C17H26NO+ and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
PubChem CID2297396
Molecular FormulaC17H26NO+
Molecular Weight260.40 g/mol
Exact Mass260.20
IUPAC Name4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
SMILESC=CCc1ccccc1OCC[NH+]1CCC(C)CC1
InChIInChI=1S/C17H25NO/c1-3-6-16-7-4-5-8-17(16)19-14-13-18-11-9-15(2)10-12-18/h3-5,7-8,15H,1,6,9-14H2,2H3/p+1
InChIKeyAYDYTNJTPKMUBK-UHFFFAOYSA-O
XLogP2.11
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methanol
CID 7380355
4-methyl-1-[4-(2-prop-2-enylphenoxy)butyl]piperidine
CID 2298260
(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2183046
1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269003
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439
1-(methylsulfanylmethoxy)-2-prop-2-enylbenzene
CID 14224427
CID 15477926
CID 15477926
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium?
The IUPAC name of 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium (CID 2297396) is 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium is C=CCc1ccccc1OCC[NH+]1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium?
The InChIKey is AYDYTNJTPKMUBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO/c1-3-6-16-7-4-5-8-17(16)19-14-13-18-11-9-15(2)10-12-18/h3-5,7-8,15H,1,6,9-14H2,2H3/p+1.
What are the key properties of 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium?
4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium has a molecular weight of 260.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 2297396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).