ContaminantDB: Pyrilamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:40 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016856

Identification

Common Name

Pyrilamine

Class

Small Molecule

Description

An ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N',n'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine	ChEBI
N-(p-Methoxybenzyl)-n',n'-dimethyl-N-(alpha-pyridyl)ethylenediamine	ChEBI
N-[(4-Methoxyphenyl)methyl]-n',n'-dimethyl-N-2-pyridinyl-1,2-ethanediamine	ChEBI
Pyranisamine	ChEBI
Pyrilamine	ChEBI
N-(p-Methoxybenzyl)-n',n'-dimethyl-N-(a-pyridyl)ethylenediamine	Generator
N-(p-Methoxybenzyl)-n',n'-dimethyl-N-(α-pyridyl)ethylenediamine	Generator
Mepyramine maleate	HMDB
Anthisan	HMDB
Boots brand OF mepyramine maleate	HMDB
Pyrilamine maleate	HMDB
Boots bite and sting relief	HMDB
Maleate, mepyramine	HMDB
Maleate, pyrilamine	HMDB
Kriptin	HMDB

Chemical Formula

C₁₇H₂₃N₃O

Average Molecular Mass

285.384 g/mol

Monoisotopic Mass

285.184 g/mol

CAS Registry Number

91-84-9

IUPAC Name

N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

Traditional Name

mepyramine

SMILES

COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

InChI Identifier

InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

InChI Key

YECBIJXISLIIDS-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
Phenoxy compound
Anisole
Methoxybenzene
Dialkylarylamine
Phenol ether
Alkyl aryl ether
Aminopyridine
Imidolactam
Pyridine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:6762 )
ethylenediamine derivative (CHEBI:6762 )

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	0.78 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.04	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	28.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	32.89 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9230000000-eda35975a1b57899320d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0076-0290000000-f68a382a2e28b5f2b1fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0930000000-a4aabde6bd23d5631e8d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-0461973c5b6a31124ad2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-5803a397af45d47e559f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-1900000000-005c71fce551a8ce71a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-2900000000-fbd3ea6b25f6238e4903	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0090000000-7580edc933e367e03bd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0920000000-116fdb01e72f6eed832c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-d384a4904e9cf89d30a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-1900000000-760bc84c56f7512a6a55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00fr-7900000000-8873262b3e31b11b3ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-1900000000-c9b1c86211e3b0d8e024	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-5900000000-30296f89ac06c75ba738	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0076-0390000000-3af09900aa13a2ca6791	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0930000000-b947fc17f6a8ca5aa2c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0900000000-debdce4be33f8a51cd66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00fr-7900000000-8873262b3e31b11b3ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1900000000-760bc84c56f7512a6a55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-d384a4904e9cf89d30a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2090000000-b844dce88f074a5c3020	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-6190000000-b35fea8e7bef8107896a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9720000000-7d6671705a8df0e0070c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-75c8425220c3023e9e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0290000000-626cedd9c3a8dbe6dfbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3920000000-9dd843413cd8a667e02d	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

DB06691

HMDB ID

HMDB0015639

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24316866

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24813183

Pyrilamine (CHEM016856)

Structure for CHEM016856: Pyrilamine