amydricaine (CED0028975)

Record Information

Version

1.0

Creation Date

2016-06-03 10:24:56 UTC

Update Date

2026-08-19 17:28:28 UTC

Accession Number

CHEM042907

Identification

Common Name

amydricaine

Class

Small Molecule

Description

Amydricaine is an organic compound with the chemical formula C16H26N2O2 and an average molecular weight of 278.40 g/mol. Regarding its chemical classification, amydricaine belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is further categorized under the superclass of benzenoids. The compound has been identified in or released from nine recorded sources across various sectors. In the realm of electrical and electronic equipment, it is associated with television systems, relays, selectors, sparking plugs, and electrically stimulated smoking devices. Within the building and construction sector, it is found in tents or canopies as well as fencing. Additionally, amydricaine is present in household cleaning and consumer products, specifically in tobacco smoke filters and cigar cigarettes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-(Dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl benzoic acid	HMDB

Chemical Formula

C₁₆H₂₆N₂O₂

Average Molecular Mass

278.396 g/mol

Monoisotopic Mass

278.199 g/mol

CAS Registry Number

963-07-5

IUPAC Name

1-(dimethylamino)-2-[(dimethylamino)methyl]butan-2-yl benzoate

Traditional Name

amydricaine

SMILES

CCC(CN(C)C)(CN(C)C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3

InChI Key

VEXNFKCQMGMBBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	1.17 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.88	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.95 m³·mol⁻¹	ChemAxon
Polarizability	31.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-9300000000-92152ddefd2aedcbe107	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-0790000000-5aa1a71e9fab4aa0eb83	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1910000000-fcda44dcacc0d419ff5c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9500000000-5982c39193cd41affa08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-1960000000-2d0a484d8304efae1d0d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-4790000000-03eb35790951e5ea9e8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-9700000000-17ce95a0e96951725685	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-2890000000-ccfca0a054bf8427e778	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-5900000000-8eefc359b1b69d460366	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9400000000-d97a57ed263c7fc4ae9e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-0970000000-25fc921e2cecebcffaca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-024j-6920000000-b76540ce53c3ccc80cb5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9200000000-c4f7088eec79c1cae43d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
655.0	Log mg/kg	[370:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
496	Fencing	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
649	Pins Clothes	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	208.869
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	280.958
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	765.958
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	499.636
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	426.536
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	402.091
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	800.757
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2223.92
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	658.838
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	684.762
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	805.817
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	71.1542
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1259.21
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	348.764
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	100.27
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1564.07
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	504.852
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	282.982
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	328.134
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	234.871
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	231.601
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	129.619
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	723.297
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	3.11397
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	890.128