ChemFOnt: Showing chemical card for N-(3-hydroxy-2-methylpropyl)ethanimidic acid (CFc000152089)

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

CFc000152089

Molecule Identification

Common Name

N-(3-hydroxy-2-methylpropyl)ethanimidic acid

Definition

SCHEMBL12506706 belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. Based on a literature review very few articles have been published on SCHEMBL12506706.

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

Traditional Name

N-(3-hydroxy-2-methylpropyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(CO)CN=C(C)O

InChI Identifier

InChI=1S/C6H13NO2/c1-5(4-8)3-7-6(2)9/h5,8H,3-4H2,1-2H3,(H,7,9)

InChI Key

WHTSBCVLCXXHNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary carboxylic acid amide
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

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.32 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.58	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	6.85	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	3	ChemAxon
Refractivity	35.46 m³·mol⁻¹	ChemAxon
Polarizability	14.57 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

HMDB0171681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

48344645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53702608

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(3-hydroxy-2-methylpropyl)ethanimidic acid (CFc000152089)

MOL for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

3D MOL for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

3D SDF for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

3D-SDF for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

PDB for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

3D PDB for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

SMILES for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

INCHI for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

Structure for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)

3D Structure for CFc000152089 (N-(3-hydroxy-2-methylpropyl)ethanimidic acid)