ChemFOnt: Showing chemical card for N-Acetyl-1,6-diaminohexane (CFc000234541)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:30 UTC

Chemfont ID

CFc000234541

Molecule Identification

Common Name

N-Acetyl-1,6-diaminohexane

Definition

N-(6-aminohexyl)ethanimidic acid 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 N-(6-aminohexyl)ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(6-Aminohexyl)ethanimidate	Generator
N-Acetyl-1,6-hexanediamine	MeSH

Chemical Formula

C₈H₁₈N₂O

Average Molecular Weight

158.245

Monoisotopic Molecular Weight

158.141913208

IUPAC Name

N-(6-aminohexyl)acetamide

Traditional Name

N-(6-aminohexyl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCCCCN

InChI Identifier

InChI=1S/C8H18N2O/c1-8(11)10-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H,10,11)

InChI Key

WRJPJZTWQTUPQK-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
Amino acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.83 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-0.14	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	16.56	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	46.02 m³·mol⁻¹	ChemAxon
Polarizability	19.46 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

HMDB0255016

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-1,6-diaminohexane (CFc000234541)

MOL for CFc000234541 (N-Acetyl-1,6-diaminohexane)

3D MOL for CFc000234541 (N-Acetyl-1,6-diaminohexane)

3D SDF for CFc000234541 (N-Acetyl-1,6-diaminohexane)

3D-SDF for CFc000234541 (N-Acetyl-1,6-diaminohexane)

PDB for CFc000234541 (N-Acetyl-1,6-diaminohexane)

3D PDB for CFc000234541 (N-Acetyl-1,6-diaminohexane)

SMILES for CFc000234541 (N-Acetyl-1,6-diaminohexane)

INCHI for CFc000234541 (N-Acetyl-1,6-diaminohexane)

Structure for CFc000234541 (N-Acetyl-1,6-diaminohexane)

3D Structure for CFc000234541 (N-Acetyl-1,6-diaminohexane)