3-(2,5-dimethylphenoxy)-2-methylpropanenitrile

C12H15NO — CID 43174872

IUPAC3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
SMILESCc1ccc(C)c(OCC(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-5-11(3)12(6-9)14-8-10(2)7-13/h4-6,10H,8H2,1-3H3
InChIKeyYOQPJUGHWCDKER-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.84
Rot. Bonds3

About 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile

3-(2,5-dimethylphenoxy)-2-methylpropanenitrile (PubChem CID 43174872) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
PubChem CID43174872
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
SMILESCc1ccc(C)c(OCC(C)C#N)c1
InChIInChI=1S/C12H15NO/c1-9-4-5-11(3)12(6-9)14-8-10(2)7-13/h4-6,10H,8H2,1-3H3
InChIKeyYOQPJUGHWCDKER-UHFFFAOYSA-N
XLogP2.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenoxy)-3-methylbutan-2-amine
CID 79023730
3-(2,5-dimethylphenoxy)-2-methylpropan-1-ol
CID 82075966
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
3-(2,5-dimethylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64803102
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
(2,5-dimethylphenoxy)methanamine
CID 89376053

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile (CID 43174872) is 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile is Cc1ccc(C)c(OCC(C)C#N)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile?
The InChIKey is YOQPJUGHWCDKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-4-5-11(3)12(6-9)14-8-10(2)7-13/h4-6,10H,8H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile?
3-(2,5-dimethylphenoxy)-2-methylpropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 43174872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).