3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile

C15H21NO — CID 43367500

IUPAC3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)ccc1OCC(C)C#N
InChIInChI=1S/C15H21NO/c1-11(9-16)10-17-14-7-6-13(8-12(14)2)15(3,4)5/h6-8,11H,10H2,1-5H3
InChIKeyAFWUZOBFHZFYQY-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.83
Rot. Bonds3

About 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile

3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile (PubChem CID 43367500) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
PubChem CID43367500
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)ccc1OCC(C)C#N
InChIInChI=1S/C15H21NO/c1-11(9-16)10-17-14-7-6-13(8-12(14)2)15(3,4)5/h6-8,11H,10H2,1-5H3
InChIKeyAFWUZOBFHZFYQY-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
CID 43174872
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
2-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylethanamine
CID 63907312
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
CID 65011104
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495309
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
2-(4-tert-butyl-2-methylphenoxy)-1-cyclohexylethanamine
CID 104749049

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile (CID 43367500) is 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile is Cc1cc(C(C)(C)C)ccc1OCC(C)C#N.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile?
The InChIKey is AFWUZOBFHZFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(9-16)10-17-14-7-6-13(8-12(14)2)15(3,4)5/h6-8,11H,10H2,1-5H3.
What are the key properties of 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile?
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 43367500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).