3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile

C14H19NO — CID 79129204

IUPAC3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
SMILESCc1ccc(C(C)(O)C(C)(C)C#N)cc1C
InChIInChI=1S/C14H19NO/c1-10-6-7-12(8-11(10)2)14(5,16)13(3,4)9-15/h6-8,16H,1-5H3
InChIKeyBIFAJPQOGMOUBH-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.06
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile

3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile (PubChem CID 79129204) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
PubChem CID79129204
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile
SMILESCc1ccc(C(C)(O)C(C)(C)C#N)cc1C
InChIInChI=1S/C14H19NO/c1-10-6-7-12(8-11(10)2)14(5,16)13(3,4)9-15/h6-8,16H,1-5H3
InChIKeyBIFAJPQOGMOUBH-UHFFFAOYSA-N
XLogP3.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile (CID 79129204) is 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile is Cc1ccc(C(C)(O)C(C)(C)C#N)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile?
The InChIKey is BIFAJPQOGMOUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-6-7-12(8-11(10)2)14(5,16)13(3,4)9-15/h6-8,16H,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile?
3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-hydroxy-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79129204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).