4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile

C13H15N3O2 — CID 107789333

IUPAC4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
SMILESCOCCOCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-17-6-7-18-5-4-16-13-3-2-11(9-14)12(8-13)10-15/h2-3,8,16H,4-7H2,1H3
InChIKeyLUXOHKOAFVEZGF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.50
Rot. Bonds7

About 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile

4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile (PubChem CID 107789333) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
PubChem CID107789333
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
SMILESCOCCOCCNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-17-6-7-18-5-4-16-13-3-2-11(9-14)12(8-13)10-15/h2-3,8,16H,4-7H2,1H3
InChIKeyLUXOHKOAFVEZGF-UHFFFAOYSA-N
XLogP1.50
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-Dimethylphenyl)amino]propanenitrile
CID 2416540
Ethenetricarbonitrile, [4-[(2,3-dimethoxypropyl)ethylamino]phenyl]-
CID 14149948
4-((2-Hydroxyethyl)amino)benzonitrile
CID 294615
4-[(2-Methoxyethyl)amino]benzonitrile
CID 28411076
Propanedinitrile, 2-((4-(ethyl(2-(((phenylamino)carbonyl)oxy)ethyl)amino)-2-methylphenyl)methylene)-
CID 81299
Propanedinitrile, 2-((4-(bis(2-hydroxyethyl)amino)-2-methylphenyl)methylene)-
CID 117598
2-[3-(3,4-Dimethylanilino)-1-methoxy-2-propenylidene]malononitrile
CID 5524055
Glycine, N-(3,4-dimethylphenyl)-, ethyl ester
CID 302669
Benzonitrile,2-methyl-4-(methylamino)-
CID 70668116
4-[(2-Hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 56786720
2-[(4-Methylanilino)methyl]-4-morpholin-4-ylbenzonitrile
CID 156019367
4-(Propylamino)-2-(trifluoromethyl)benzonitrile
CID 11424698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile (CID 107789333) is 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile is COCCOCCNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile?
The InChIKey is LUXOHKOAFVEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-17-6-7-18-5-4-16-13-3-2-11(9-14)12(8-13)10-15/h2-3,8,16H,4-7H2,1H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile?
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).