4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile

C13H17NO3 — CID 104561665

IUPAC4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
SMILESCOCCOCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO3/c1-15-6-7-16-8-9-17-11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyREIAJPRHUBEJKZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds8

About 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile

4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile (PubChem CID 104561665) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
PubChem CID104561665
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
SMILESCOCCOCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO3/c1-15-6-7-16-8-9-17-11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyREIAJPRHUBEJKZ-UHFFFAOYSA-N
XLogP1.74
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
4-[2-[2-[[4-(methyldiazenyl)phenyl]methoxy]ethoxy]ethoxymethyl]benzonitrile
CID 123404550
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-(pentoxymethyl)benzonitrile
CID 43275136
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
4-(2-phenylethoxymethyl)benzonitrile
CID 43128153
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile (CID 104561665) is 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile is COCCOCCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile?
The InChIKey is REIAJPRHUBEJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-6-7-16-8-9-17-11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile?
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile has a molecular weight of 235.28 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile is sourced from PubChem (CID 104561665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).