3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile

C12H15NO2 — CID 79130467

IUPAC3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccccc1C(C)(O)C(C)C#N
InChIInChI=1S/C12H15NO2/c1-9(8-13)12(2,14)10-6-4-5-7-11(10)15-3/h4-7,9,14H,1-3H3
InChIKeyNVPDQAIASFCLJZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.06
Rot. Bonds3

About 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile

3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile (PubChem CID 79130467) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
PubChem CID79130467
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccccc1C(C)(O)C(C)C#N
InChIInChI=1S/C12H15NO2/c1-9(8-13)12(2,14)10-6-4-5-7-11(10)15-3/h4-7,9,14H,1-3H3
InChIKeyNVPDQAIASFCLJZ-UHFFFAOYSA-N
XLogP2.06
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-3-methylhexan-2-ol
CID 107892512
3-hydroxy-3-(2-methoxyphenyl)butanenitrile
CID 79117864
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
2-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 591994
3-(2-methoxyphenyl)-2,2,4,4-tetramethylpentan-3-ol
CID 606344
3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
CID 11056360
1-(2,6-dimethoxyphenyl)-1-(2-methoxyphenyl)ethanol
CID 116809641
(2S)-2-(2-methoxyphenyl)butan-2-ol
CID 93303591
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468
(3R)-3-hydroxy-3-(2-methoxyphenyl)butan-2-one
CID 102236965
1-(4-tert-butylphenyl)-1-(2-methoxyphenyl)ethanol
CID 62549935
(2R)-2-(2-methoxyphenyl)but-3-en-2-ol
CID 124509510

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile?
The IUPAC name of 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile (CID 79130467) is 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile?
The canonical SMILES for 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile is COc1ccccc1C(C)(O)C(C)C#N.
What is the InChIKey of 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile?
The InChIKey is NVPDQAIASFCLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(8-13)12(2,14)10-6-4-5-7-11(10)15-3/h4-7,9,14H,1-3H3.
What are the key properties of 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile?
3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 79130467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).