4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile

C14H19NO2 — CID 81306039

IUPAC4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
SMILESCOc1ccc(C#N)c(OC(C)CC(C)C)c1
InChIInChI=1S/C14H19NO2/c1-10(2)7-11(3)17-14-8-13(16-4)6-5-12(14)9-15/h5-6,8,10-11H,7H2,1-4H3
InChIKeyHYTYDXHVQWQDSH-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.38
Rot. Bonds5

About 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile

4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile (PubChem CID 81306039) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
PubChem CID81306039
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
SMILESCOc1ccc(C#N)c(OC(C)CC(C)C)c1
InChIInChI=1S/C14H19NO2/c1-10(2)7-11(3)17-14-8-13(16-4)6-5-12(14)9-15/h5-6,8,10-11H,7H2,1-4H3
InChIKeyHYTYDXHVQWQDSH-UHFFFAOYSA-N
XLogP3.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
2-(4-ethylphenoxy)-4-methoxybenzonitrile
CID 81306042
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-methoxy-2-naphthalen-2-yloxybenzonitrile
CID 81297139

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile?
The IUPAC name of 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile (CID 81306039) is 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile?
The canonical SMILES for 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile is COc1ccc(C#N)c(OC(C)CC(C)C)c1.
What is the InChIKey of 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile?
The InChIKey is HYTYDXHVQWQDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)7-11(3)17-14-8-13(16-4)6-5-12(14)9-15/h5-6,8,10-11H,7H2,1-4H3.
What are the key properties of 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile?
4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile is sourced from PubChem (CID 81306039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).