5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde

C15H21ClNO2+ — CID 7394761

IUPAC5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
SMILESCC1CC[NH+](CCOc2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H20ClNO2/c1-12-4-6-17(7-5-12)8-9-19-15-3-2-14(16)10-13(15)11-18/h2-3,10-12H,4-9H2,1H3/p+1
InChIKeyFLQYXHDAJQJKIJ-UHFFFAOYSA-O
MW282.79 g/mol
LogP1.85
Rot. Bonds5

About 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde

5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde (PubChem CID 7394761) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
PubChem CID7394761
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
SMILESCC1CC[NH+](CCOc2ccc(Cl)cc2C=O)CC1
InChIInChI=1S/C15H20ClNO2/c1-12-4-6-17(7-5-12)8-9-19-15-3-2-14(16)10-13(15)11-18/h2-3,10-12H,4-9H2,1H3/p+1
InChIKeyFLQYXHDAJQJKIJ-UHFFFAOYSA-O
XLogP1.85
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
CID 7380001
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
5-chloro-2-pent-3-ynoxybenzaldehyde
CID 104744169
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7413183

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde (CID 7394761) is 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde is CC1CC[NH+](CCOc2ccc(Cl)cc2C=O)CC1.
What is the InChIKey of 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde?
The InChIKey is FLQYXHDAJQJKIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClNO2/c1-12-4-6-17(7-5-12)8-9-19-15-3-2-14(16)10-13(15)11-18/h2-3,10-12H,4-9H2,1H3/p+1.
What are the key properties of 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde?
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde has a molecular weight of 282.79 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 7394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).