ChemFOnt: Showing chemical card for 3,4-Dihydroxybenzylamine (CFc000007708)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:54:10 UTC

Chemfont ID

CFc000007708

Molecule Identification

Common Name

3,4-Dihydroxybenzylamine

Definition

843

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Aminomethyl)-1,2-benzenediol	HMDB
4-(Aminomethyl)pyrocatechol hydrobromide	HMDB
3,4-Dihydroxybenzylamine hydrobromide	MeSH, HMDB
3,4-Dihydroxybenzylamine hydrochloride	MeSH, HMDB
3,4-Dihydroxybenzylamine	MeSH

Chemical Formula

C₇H₉NO₂

Average Molecular Weight

139.1519

Monoisotopic Molecular Weight

139.063328537

IUPAC Name

4-(aminomethyl)benzene-1,2-diol

Traditional Name

3,4-dihydroxybenzylamine

CAS Registry Number

37491-68-2

SMILES

NCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2

InChI Key

YFMPSMITLLBENU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzylamine
Catechol
Phenylmethylamine
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0012153)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	38.4 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-0.066	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.49 m³·mol⁻¹	ChemAxon
Polarizability	14.19 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

HMDB0012153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028810

KNApSAcK ID

Not Available

Chemspider ID

82729

KEGG Compound ID

Not Available

BioCyc ID

CPD-7667

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91623

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dihydroxybenzylamine (CFc000007708)

MOL for CFc000007708 (3,4-Dihydroxybenzylamine)

3D MOL for CFc000007708 (3,4-Dihydroxybenzylamine)

3D SDF for CFc000007708 (3,4-Dihydroxybenzylamine)

3D-SDF for CFc000007708 (3,4-Dihydroxybenzylamine)

PDB for CFc000007708 (3,4-Dihydroxybenzylamine)

3D PDB for CFc000007708 (3,4-Dihydroxybenzylamine)

SMILES for CFc000007708 (3,4-Dihydroxybenzylamine)

INCHI for CFc000007708 (3,4-Dihydroxybenzylamine)

Structure for CFc000007708 (3,4-Dihydroxybenzylamine)

3D Structure for CFc000007708 (3,4-Dihydroxybenzylamine)