ChemFOnt: Showing chemical card for N-(2-hydroxy-2-methylpropyl)ethanimidic acid (CFc000152088)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:39 UTC

Chemfont ID

CFc000152088

Molecule Identification

Common Name

N-(2-hydroxy-2-methylpropyl)ethanimidic acid

Definition

N-(2-hydroxy-2-methylpropyl)acetamide belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on N-(2-hydroxy-2-methylpropyl)acetamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₃NO₂

Average Molecular Weight

131.175

Monoisotopic Molecular Weight

131.094628663

IUPAC Name

N-(2-hydroxy-2-methylpropyl)ethanimidic acid

Traditional Name

N-(2-hydroxy-2-methylpropyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCC(C)(C)O

InChI Identifier

InChI=1S/C6H13NO2/c1-5(8)7-4-6(2,3)9/h9H,4H2,1-3H3,(H,7,8)

InChI Key

RGRIOLGATYDLCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Acetamide
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.35 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.02	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	4.41	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	2	ChemAxon
Refractivity	35.23 m³·mol⁻¹	ChemAxon
Polarizability	14.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27484916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55288185

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(2-hydroxy-2-methylpropyl)ethanimidic acid (CFc000152088)

MOL for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

3D MOL for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

3D SDF for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

3D-SDF for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

PDB for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

3D PDB for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

SMILES for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

INCHI for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

Structure for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)

3D Structure for CFc000152088 (N-(2-hydroxy-2-methylpropyl)ethanimidic acid)