3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile

C13H17NO2 — CID 79130927

IUPAC3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
SMILESCOc1cccc(C(C)(O)C(C)(C)C#N)c1
InChIInChI=1S/C13H17NO2/c1-12(2,9-14)13(3,15)10-6-5-7-11(8-10)16-4/h5-8,15H,1-4H3
InChIKeyCOSALNIVZLFICS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds3

About 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile

3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile (PubChem CID 79130927) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
PubChem CID79130927
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
SMILESCOc1cccc(C(C)(O)C(C)(C)C#N)c1
InChIInChI=1S/C13H17NO2/c1-12(2,9-14)13(3,15)10-6-5-7-11(8-10)16-4/h5-8,15H,1-4H3
InChIKeyCOSALNIVZLFICS-UHFFFAOYSA-N
XLogP2.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
CID 139942467
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940
1-(3-methoxyphenyl)-1-phenylethanol
CID 15680503
2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
CID 79129204
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile (CID 79130927) is 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile is COc1cccc(C(C)(O)C(C)(C)C#N)c1.
What is the InChIKey of 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile?
The InChIKey is COSALNIVZLFICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-12(2,9-14)13(3,15)10-6-5-7-11(8-10)16-4/h5-8,15H,1-4H3.
What are the key properties of 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile?
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile has a molecular weight of 219.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79130927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).