2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile

C14H19NO2 — CID 117338385

IUPAC2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C)(C)C)c(OC)cc1CC#N
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-9-12(16-4)10(6-7-15)8-13(11)17-5/h8-9H,6H2,1-5H3
InChIKeyVYNDIGUKSSJREP-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile

2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile (PubChem CID 117338385) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
PubChem CID117338385
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C)(C)C)c(OC)cc1CC#N
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-9-12(16-4)10(6-7-15)8-13(11)17-5/h8-9H,6H2,1-5H3
InChIKeyVYNDIGUKSSJREP-UHFFFAOYSA-N
XLogP3.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
CID 98017001
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile (CID 117338385) is 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile is COc1cc(C(C)(C)C)c(OC)cc1CC#N.
What is the InChIKey of 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile?
The InChIKey is VYNDIGUKSSJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)11-9-12(16-4)10(6-7-15)8-13(11)17-5/h8-9H,6H2,1-5H3.
What are the key properties of 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile?
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 117338385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).