4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile

C13H17NO3 — CID 104561582

IUPAC4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
SMILESCOCCOCCOc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H17NO3/c1-11-9-13(4-3-12(11)10-14)17-8-7-16-6-5-15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyNOPYFGDOQPLINY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.91
Rot. Bonds7

About 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile

4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile (PubChem CID 104561582) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
PubChem CID104561582
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
SMILESCOCCOCCOc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H17NO3/c1-11-9-13(4-3-12(11)10-14)17-8-7-16-6-5-15-2/h3-4,9H,5-8H2,1-2H3
InChIKeyNOPYFGDOQPLINY-UHFFFAOYSA-N
XLogP1.91
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.91
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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103176798
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
4-(2-methoxyethyl)-2-methylbenzonitrile
CID 175288707
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile (CID 104561582) is 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile is COCCOCCOc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile?
The InChIKey is NOPYFGDOQPLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-11-9-13(4-3-12(11)10-14)17-8-7-16-6-5-15-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile?
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile has a molecular weight of 235.28 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile is sourced from PubChem (CID 104561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).