ContaminantDB: 5-Hexyl-2-methylpyridine

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:36:10 UTC

Update Date

2016-11-09 01:18:09 UTC

Accession Number

CHEM025782

Identification

Common Name

5-Hexyl-2-methylpyridine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GNF-PF-1083SID858611	ChEMBL

Chemical Formula

C₁₆H₂₂N₄

Average Molecular Mass

270.373 g/mol

Monoisotopic Mass

270.184 g/mol

CAS Registry Number

Not Available

IUPAC Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

Traditional Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

SMILES

CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1

InChI Identifier

InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)

InChI Key

DPOXNTYFLHVMNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

Benzylamines

Alternative Parents

Substituents

Benzylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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	0.025 g/L	ALOGPS
logP	4.19	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.45 m³·mol⁻¹	ChemAxon
Polarizability	32.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4190000000-9bef8b378b50c657d6c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9120000000-1d396a65cb969b580c19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-a950002aeeb04fa7d5ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-1690000000-cddc9b6f30f7a4712e42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-3960000000-994870e037224b1bf6da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3900000000-a898b368d9904de01194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-2a746c3f6f03ddbec3af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1090000000-5cf763686fa2c4782ab0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9630000000-55ae9d856542f91ad3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-48ef38a387c1a96d55df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2290000000-46d46407316f66498391	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-5900000000-cbee5f8ae11939b23233	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

Not Available

HMDB ID

HMDB0302550

FooDB ID

FDB005094

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

Not Available

Chemspider ID

573834

ChEBI ID

Not Available

PubChem Compound ID

659917

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

5-Hexyl-2-methylpyridine (CHEM025782)

Structure for CHEM025782: 5-Hexyl-2-methylpyridine