Tripelennamine (CED0011737)

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:59 UTC

Update Date

2026-08-19 16:48:00 UTC

Accession Number

CHEM022185

Identification

Common Name

Tripelennamine

Class

Small Molecule

Description

Tripelennamine is an organic compound with the formula C16H21N3 and an average molecular weight of 255.36 g/mol. Tripelennamine belongs to the benzylamines, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from seven recorded sources. These include healthcare, pharmaceuticals, and veterinary products, specifically as antihistamines and antipruritics. It is also associated with electrical and electronic equipment, such as antennas and electrically stimulated smoking devices, as well as household cleaning and consumer products, including tobacco smoke filters and perfumes within detergents and soaps. Additionally, it is found in food contact materials used in food, food processing, and cookware. Recorded exposure routes for tripelennamine include oral, inhalation, topical, vaginal, and touch. Regarding its biological activity, one protein target is recorded: the compound acts as an antagonist of the Histamine H1 receptor (HRH1).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PBZ-SR	HMDB
PBZ	HMDB
Azaron	HMDB
Tripelennamine citrate	HMDB
Tripelennamine maleate	HMDB
Tripelennamine maleate (1:1)	HMDB
Tripelennamine monohydrochloride	HMDB
Asid bonz brand OF tripelennamine hydrochloride	HMDB
Parnell brand OF tripelennamine hydrochloride	HMDB
Histantin	HMDB
Chefaro brand OF tripelennamine	HMDB
Pyribenzamine	HMDB
Tripelennamine citrate (1:1)	HMDB
Tripelennamine hydrochloride	HMDB
Vetibenzamin	HMDB

Chemical Formula

C₁₆H₂₁N₃

Average Molecular Mass

255.358 g/mol

Monoisotopic Mass

255.174 g/mol

CAS Registry Number

91-81-6

IUPAC Name

N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine

Traditional Name

tripelennamine

SMILES

CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI Key

UFLGIAIHIAPJJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

2-benzylaminopyridines

Alternative Parents

Substituents

2-benzylaminopyridine
Dialkylarylamine
Aminopyridine
Pyridine
Imidolactam
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic amine (CHEBI:9741 )

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	2.84 g/L	ALOGPS
logP	3.05	ALOGPS
logP	3.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	19.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.27 m³·mol⁻¹	ChemAxon
Polarizability	29.86 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum	splash10-0a4i-0090000000-c34cc7c068c800fe56be	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4i-0090000000-c34cc7c068c800fe56be	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4l-9200000000-0d2486042b7353578cae	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0090000000-334f534255262b94521e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-11e8826e02efb97b98c9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-8930000000-1b7607b1d6869ef01c34	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9500000000-e76eabb3bb757d44acfa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9400000000-e99107bbb2260bd80b26	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0290000000-1cb8a1736406d2586266	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-8930000000-1b7607b1d6869ef01c34	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9500000000-e76eabb3bb757d44acfa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-11e8826e02efb97b98c9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0090000000-334f534255262b94521e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9400000000-e99107bbb2260bd80b26	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xu-5980000000-cf619124133052cdb076	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9400000000-90b8e473a7785d05e3e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4090000000-63473fef524306c78380	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022c-9240000000-25e1df027e0be085969b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-33a105923d92b87de1ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0490000000-0256a416c1400912ea41	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0il0-1930000000-7b176551463e8116cd4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05mo-8900000000-3d9f90a28663006a5cba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-9e342109b20dc73fa830	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9070000000-6a0b0e49bbf73eb6092a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9100000000-0481d3189f740271ebe5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-712806e1e23b489a9d3a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-2f43d0aa493a7f363f01	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-5900000000-d9e424d86a29fcaf4a75	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
550.0	Log mg/kg	[310:980]	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
233	Brushes	Personal care & cosmetics	Not Available
304	Antipruritics	Healthcare, pharmaceuticals & veterinary products	Not Available
393	Antihistamines	Healthcare, pharmaceuticals & veterinary products	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available

Pathways

5 pathways

Tripelennamine H1-Antihistamine Action

Tripelennamine Drug Metabolism Action Pathway

Tripelennamine H1 Antihistamine Smooth Muscle Relaxation Action Pathway

Tripelennamine H1-Antihistamine Blood Vessel Constriction Action Pathway

Tripelennamine H1-Antihistamine Immune Response Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	16.504
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	33.0859
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	46.8652
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	26.7801
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	18.061
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	41.5715
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	18.7617
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	36.5113
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	156.555
Click to view 3D structure	Histamine H1 receptor	P31389	Cavia porcellus	Predicted (SEA)	11.2103
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	101.671
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	31.5289
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	16.2705
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	24.1333
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	9.73115
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	69.6751
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	49.4343
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	41.7272
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	177.496
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	86.3348
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	101.982
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	384.653
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	240.398
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	293.881
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1507.08