2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile

C14H19NO2 — CID 102981737

IUPAC2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
SMILESCCCC(C)OCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C14H19NO2/c1-4-5-11(2)17-10-12-6-7-14(16-3)13(8-12)9-15/h6-8,11H,4-5,10H2,1-3H3
InChIKeyNVEWEUYUAUERLY-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.27
Rot. Bonds6

About 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile

2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile (PubChem CID 102981737) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
PubChem CID102981737
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
SMILESCCCC(C)OCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C14H19NO2/c1-4-5-11(2)17-10-12-6-7-14(16-3)13(8-12)9-15/h6-8,11H,4-5,10H2,1-3H3
InChIKeyNVEWEUYUAUERLY-UHFFFAOYSA-N
XLogP3.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
4-[2-methoxy-5-(pentan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 102983285
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
2-methoxy-4-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 106791408

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile (CID 102981737) is 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile is CCCC(C)OCc1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile?
The InChIKey is NVEWEUYUAUERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-5-11(2)17-10-12-6-7-14(16-3)13(8-12)9-15/h6-8,11H,4-5,10H2,1-3H3.
What are the key properties of 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile?
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 102981737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).