ContaminantDB: Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate (1:?)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:54 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009829

Identification

Common Name

Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate (1:?)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Dibutoxy-4-(morpholin-4-yl)aniline; sulfate	Generator
2,5-Dibutoxy-4-(morpholin-4-yl)aniline; sulphate	Generator
2,5-Dibutoxy-4-(morpholin-4-yl)aniline; sulphuric acid	Generator
2,5-Dibutoxy-4-(morpholin-4-yl)aniline
sulfate
sulphate
sulphuric acid

Chemical Formula

C₁₈H₃₂N₂O₇S

Average Molecular Mass

420.520 g/mol

Monoisotopic Mass

420.193 g/mol

CAS Registry Number

130169-66-3

IUPAC Name

2,5-dibutoxy-4-(morpholin-4-yl)aniline; sulfuric acid

Traditional Name

2,5-dibutoxy-4-(morpholin-4-yl)aniline; sulfuric acid

SMILES

OS(O)(=O)=O.CCCCOC1=CC(N2CCOCC2)=C(OCCCC)C=C1N

InChI Identifier

InChI=1S/C18H30N2O3.H2O4S/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2;1-5(2,3)4/h13-14H,3-12,19H2,1-2H3;(H2,1,2,3,4)

InChI Key

ONLYZWBOMYPZPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Aminophenyl ether
Phenol ether
Phenoxy compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Sulfuric acid
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Tertiary amine
Oxacycle
Azacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Organopnictogen compound
Organic oxide
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	0.24 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.37	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.94 m³·mol⁻¹	ChemAxon
Polarizability	38.26 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-0000900000-99c3805b6fdc31e779ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-99c3805b6fdc31e779ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-99c3805b6fdc31e779ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-03ca5af388eada06b75f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-03ca5af388eada06b75f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000900000-03ca5af388eada06b75f	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

3025701

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

Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate (1:?) (CHEM009829)

Structure for CHEM009829: Benzenamine, 2,5-dibutoxy-4-(4-morpholinyl)-, sulfate (1:?)