ChemFOnt: Showing chemical card for 5-Hexyl-2-methylpyridine (CFc000282066)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:04 UTC

Chemfont ID

CFc000282066

Molecule Identification

Common Name

5-Hexyl-2-methylpyridine

Definition

5-hexyl-2-methylpyridine is a member of the class of compounds known as benzylamines. Benzylamines are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. 5-hexyl-2-methylpyridine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hexyl-2-methylpyridine can be found in sweet orange, which makes 5-hexyl-2-methylpyridine a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GNF-PF-1083SID858611	ChEMBL

Chemical Formula

C₁₆H₂₂N₄

Average Molecular Weight

270.3727

Monoisotopic Molecular Weight

270.184446724

IUPAC Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

Traditional Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

CAS Registry Number

None

SMILES

CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1

InChI Identifier

InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)

InChI Key

DPOXNTYFLHVMNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

Benzylamines

Alternative Parents

Substituents

Benzylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302550)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	4.19	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.45 m³·mol⁻¹	ChemAxon
Polarizability	32.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302550

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005094

KNApSAcK ID

Not Available

Chemspider ID

573834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

659917

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Hexyl-2-methylpyridine (CFc000282066)

MOL for CFc000282066 (5-Hexyl-2-methylpyridine)

3D MOL for CFc000282066 (5-Hexyl-2-methylpyridine)

3D SDF for CFc000282066 (5-Hexyl-2-methylpyridine)

3D-SDF for CFc000282066 (5-Hexyl-2-methylpyridine)

PDB for CFc000282066 (5-Hexyl-2-methylpyridine)

3D PDB for CFc000282066 (5-Hexyl-2-methylpyridine)

SMILES for CFc000282066 (5-Hexyl-2-methylpyridine)

INCHI for CFc000282066 (5-Hexyl-2-methylpyridine)

Structure for CFc000282066 (5-Hexyl-2-methylpyridine)

3D Structure for CFc000282066 (5-Hexyl-2-methylpyridine)