3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile

C13H18N2O3 — CID 107467475

IUPAC3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
SMILESCOCCOCCNc1c(C#N)cccc1OC
InChIInChI=1S/C13H18N2O3/c1-16-8-9-18-7-6-15-13-11(10-14)4-3-5-12(13)17-2/h3-5,15H,6-9H2,1-2H3
InChIKeyDIZIBJHUSCZCHA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds8

About 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile

3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile (PubChem CID 107467475) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
PubChem CID107467475
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
SMILESCOCCOCCNc1c(C#N)cccc1OC
InChIInChI=1S/C13H18N2O3/c1-16-8-9-18-7-6-15-13-11(10-14)4-3-5-12(13)17-2/h3-5,15H,6-9H2,1-2H3
InChIKeyDIZIBJHUSCZCHA-UHFFFAOYSA-N
XLogP1.64
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
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

2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
N-(2-cyano-6-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 107467761
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
N-(2-cyanoethyl)-2-(2-cyano-6-methoxyanilino)acetamide
CID 107467590
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-methoxy-N-(2-methoxyethyl)-6-methylaniline
CID 131854932
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The IUPAC name of 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile (CID 107467475) is 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The canonical SMILES for 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile is COCCOCCNc1c(C#N)cccc1OC.
What is the InChIKey of 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
The InChIKey is DIZIBJHUSCZCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-16-8-9-18-7-6-15-13-11(10-14)4-3-5-12(13)17-2/h3-5,15H,6-9H2,1-2H3.
What are the key properties of 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile?
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 107467475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).