ContaminantDB: butalamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:02:46 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043553

Identification

Common Name

butalamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈N₄O

Average Molecular Mass

316.449 g/mol

Monoisotopic Mass

316.226 g/mol

CAS Registry Number

22131-35-7

IUPAC Name

dibutyl({2-[(3-phenyl-2,5-dihydro-1,2,4-oxadiazol-5-ylidene)amino]ethyl})amine

Traditional Name

butalamine

SMILES

CCCCN(CCCC)CCN=C1ONC(=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

InChI Key

VYWQZAARVNRSTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxadiazoles

Direct Parent

Phenyloxadiazoles

Alternative Parents

Substituents

Phenyl-1,2,4-oxadiazole
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	0.053 g/L	ALOGPS
logP	3.93	ALOGPS
logP	2.99	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.87	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.22 m³·mol⁻¹	ChemAxon
Polarizability	38.8 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3920000000-9c665dd66cf50c6a12cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-0901000000-660785dd556ba862f8df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-3900000000-3ceedc02f351d0707dec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4900000000-1d30d8df4e40232d90a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02t9-0937000000-0f772f84425cbdb2d3e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0923000000-8c09bc23a5a247deea32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2900000000-776defb2ab61fd7dc265	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

DB13681

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

Butalamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

30949

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

butalamine (CHEM043553)

Structure for CHEM043553: butalamine