3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C13H17NO3 — CID 79137198

IUPAC3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCOc1ccc(C(O)C(C)(C)C#N)c(OC)c1
InChIInChI=1S/C13H17NO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7,12,15H,1-4H3
InChIKeyYIBULZSKDQIQIL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.29
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 79137198) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID79137198
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCOc1ccc(C(O)C(C)(C)C#N)c(OC)c1
InChIInChI=1S/C13H17NO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7,12,15H,1-4H3
InChIKeyYIBULZSKDQIQIL-UHFFFAOYSA-N
XLogP2.29
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
1-(2,4-dimethoxyphenyl)-2-(dimethylamino)-2-methylbutan-1-ol
CID 79064671
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-ol
CID 116713087
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-(2,4-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 112500804
1-(2,4-dimethoxyphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911329
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
2-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 82075391
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136305

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 79137198) is 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile is COc1ccc(C(O)C(C)(C)C#N)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is YIBULZSKDQIQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,8-14)12(15)10-6-5-9(16-3)7-11(10)17-4/h5-7,12,15H,1-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 235.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 79137198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).