ContaminantDB: Dyclonine hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:05:34 UTC

Update Date

2026-04-05 18:02:30 UTC

Accession Number

CHEM018247

Identification

Common Name

Dyclonine hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of dyclonine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride	ChEBI
4'-Butoxy-3-piperidinopropiophenone hydrochloride	ChEBI
4-N-Butoxy-beta-(1-piperidyl)propiophenone hydrochloride	ChEBI
Dyclonine HCL	ChEBI
Dyclone	Kegg
Dyclopro	Kegg
4-N-Butoxy-b-(1-piperidyl)propiophenone hydrochloride	Generator
4-N-Butoxy-β-(1-piperidyl)propiophenone hydrochloride	Generator
Tanac	MeSH
Dyclonine	MeSH
Sucrets	MeSH

Chemical Formula

C₁₈H₂₈ClNO₂

Average Molecular Mass

325.873 g/mol

Monoisotopic Mass

325.181 g/mol

CAS Registry Number

536-43-6

IUPAC Name

1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

Traditional Name

dyclonine hydrochloride

SMILES

Cl.CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

InChI Identifier

InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H

InChI Key

KNZADIMHVBBPOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Beta-aminoketone
Piperidine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Hydrochloride
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydrochloride (CHEBI:4725 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.88	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.07 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000m-4190000000-05b27adc53857aef2851	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-9111100000-8877db8851c414a68abc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-59dc1804795a803da10e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-59dc1804795a803da10e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0009000000-59dc1804795a803da10e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-9abc472101abf362ce96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-9abc472101abf362ce96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0009000000-9abc472101abf362ce96	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT000651

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dyclonine

Chemspider ID

Not Available

ChEBI ID

4725

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dyclonine hydrochloride (CHEM018247)

Structure for CHEM018247: Dyclonine hydrochloride