ContaminantDB: 1,3,5-Triazine-2,4-diamine, N2,N2,N4,N4-tetrabutyl-6-chloro-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:34:43 UTC

Update Date

2026-03-27 01:17:47 UTC

Accession Number

CHEM043074

Identification

Common Name

1,3,5-Triazine-2,4-diamine, N2,N2,N4,N4-tetrabutyl-6-chloro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₃₆ClN₅

Average Molecular Mass

369.980 g/mol

Monoisotopic Mass

369.266 g/mol

CAS Registry Number

39605-45-3

IUPAC Name

N2,N2,N4,N4-tetrabutyl-6-chloro-1,3,5-triazine-2,4-diamine

Traditional Name

N2,N2,N4,N4-tetrabutyl-6-chloro-1,3,5-triazine-2,4-diamine

SMILES

CCCCN(CCCC)C1=NC(=NC(Cl)=N1)N(CCCC)CCCC

InChI Identifier

InChI=1S/C19H36ClN5/c1-5-9-13-24(14-10-6-2)18-21-17(20)22-19(23-18)25(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

InChI Key

VVISQEKWYPFFLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
Dialkylarylamine
Chloro-s-triazine
Halo-s-triazine
N-aliphatic s-triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
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	0.042 g/L	ALOGPS
logP	6.48	ALOGPS
logP	7.63	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	2.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.26 m³·mol⁻¹	ChemAxon
Polarizability	44.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-0009000000-3db5342e21cfd491dc45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074i-2029000000-48eb4a13f59f51ba9314	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9160000000-efe7e6db552f52527e0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-0109000000-7da523b5ff1cdc46807b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0129000000-0ce02d69beb14d4b2b98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-0390000000-f78a23bca587f5ee09a7	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

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3750346

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

1,3,5-Triazine-2,4-diamine, N2,N2,N4,N4-tetrabutyl-6-chloro- (CHEM043074)

Structure for CHEM043074: 1,3,5-Triazine-2,4-diamine, N2,N2,N4,N4-tetrabutyl-6-chloro-