4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile

C14H19NO3 — CID 106447586

IUPAC4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
SMILESCOc1ccc(C#N)c(OCCOCC(C)C)c1
InChIInChI=1S/C14H19NO3/c1-11(2)10-17-6-7-18-14-8-13(16-3)5-4-12(14)9-15/h4-5,8,11H,6-7,10H2,1-3H3
InChIKeyOKYWVVBYOLUJOQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.62
Rot. Bonds7

About 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile

4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile (PubChem CID 106447586) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
PubChem CID106447586
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
SMILESCOc1ccc(C#N)c(OCCOCC(C)C)c1
InChIInChI=1S/C14H19NO3/c1-11(2)10-17-6-7-18-14-8-13(16-3)5-4-12(14)9-15/h4-5,8,11H,6-7,10H2,1-3H3
InChIKeyOKYWVVBYOLUJOQ-UHFFFAOYSA-N
XLogP2.62
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.62
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

2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
1-[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanamine
CID 106450545
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455497
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
CID 81306039
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20991426
4-methoxy-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 81306221
N-[[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449993
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
4-methoxy-2-(2-pyridin-2-ylethoxy)benzonitrile
CID 81305629

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile?
The IUPAC name of 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile (CID 106447586) is 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile is COc1ccc(C#N)c(OCCOCC(C)C)c1.
What is the InChIKey of 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile?
The InChIKey is OKYWVVBYOLUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(2)10-17-6-7-18-14-8-13(16-3)5-4-12(14)9-15/h4-5,8,11H,6-7,10H2,1-3H3.
What are the key properties of 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile?
4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile is sourced from PubChem (CID 106447586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).