ContaminantDB: N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:39 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006866

Identification

Common Name

N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(1-Hydroxy-2-methylpropan-2-yl)-3-methyl-2,2-bis(propan-2-yl)butanimidate	Generator

Chemical Formula

C₁₅H₃₁NO₂

Average Molecular Mass

257.418 g/mol

Monoisotopic Mass

257.235 g/mol

CAS Registry Number

51115-77-6

IUPAC Name

N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-2,2-bis(propan-2-yl)butanimidic acid

Traditional Name

N-(1-hydroxy-2-methylpropan-2-yl)-2,2-diisopropyl-3-methylbutanimidic acid

SMILES

CC(C)C(C(C)C)(C(C)C)C(O)=NC(C)(C)CO

InChI Identifier

InChI=1S/C15H31NO2/c1-10(2)15(11(3)4,12(5)6)13(18)16-14(7,8)9-17/h10-12,17H,9H2,1-8H3,(H,16,18)

InChI Key

GZJLOYCAYZLBKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.054 g/L	ALOGPS
logP	3.53	ALOGPS
logP	4.01	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.38 m³·mol⁻¹	ChemAxon
Polarizability	30.9 Å³	ChemAxon
Number of Rings	0	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	splash10-0a4l-1190000000-6bdd010524b07e9300df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2890000000-a006a93760cca32263d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-5900000000-512baf696f0317d330f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-8a87c2d3db8534c2594b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-2490000000-e87d0d55d582f7b369b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9710000000-18db299fc91e272b39fd	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

72941560

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

N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE (CHEM006866)

Structure for CHEM006866: N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE