ChemFOnt: Showing chemical card for Diaminopropane (CFc000281863)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:40 UTC

Chemfont ID

CFc000281863

Molecule Identification

Common Name

Diaminopropane

Definition

Diaminopropane, also known as 2,4-diaminophenol hydrochloride or amidol, is a member of the class of compounds known as aniline and substituted anilines. Aniline and substituted anilines are organic compounds containing an aminobenzene moiety. Diaminopropane is soluble (in water) and a very weakly acidic compound (based on its pKa). Diaminopropane can be found in barley, common wheat, corn, and oat, which makes diaminopropane a potential biomarker for the consumption of these food products. Diaminopropane may refer to either of two isomeric chemical compounds: 1,2-Diaminopropane 1,3-Diaminopropane .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Diaminophenol dihydrochloride	MeSH
2,4-Diaminophenol hydrochloride	MeSH
Amidol	MeSH

Chemical Formula

C₆H₈N₂O

Average Molecular Weight

124.143

Monoisotopic Molecular Weight

124.063662886

IUPAC Name

2,4-diaminophenol

Traditional Name

amidol

CAS Registry Number

None

SMILES

NC1=CC(N)=C(O)C=C1

InChI Identifier

InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2

InChI Key

XIWMTQIUUWJNRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

P-aminophenol
O-aminophenol
Aniline or substituted anilines
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302347)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)
Corn (FooDB: FOOD00205)
Oat (FooDB: FOOD00022)
Common wheat (FooDB: FOOD00187)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	60.5 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	0.012	ChemAxon
logS	-0.31	ALOGPS
pKa (Strongest Acidic)	11.2	ChemAxon
pKa (Strongest Basic)	6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	72.27 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.44 m³·mol⁻¹	ChemAxon
Polarizability	12.6 Å³	ChemAxon
Number of Rings	1	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

HMDB0302347

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004214

KNApSAcK ID

Not Available

Chemspider ID

6996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7266

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diaminopropane (CFc000281863)

MOL for CFc000281863 (Diaminopropane)

3D MOL for CFc000281863 (Diaminopropane)

3D SDF for CFc000281863 (Diaminopropane)

3D-SDF for CFc000281863 (Diaminopropane)

PDB for CFc000281863 (Diaminopropane)

3D PDB for CFc000281863 (Diaminopropane)

SMILES for CFc000281863 (Diaminopropane)

INCHI for CFc000281863 (Diaminopropane)

Structure for CFc000281863 (Diaminopropane)

3D Structure for CFc000281863 (Diaminopropane)