4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile

C14H19NO — CID 117050042

IUPAC4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile
SMILESCC(C)c1ccc(C(C)(C#N)CCO)cc1
InChIInChI=1S/C14H19NO/c1-11(2)12-4-6-13(7-5-12)14(3,10-15)8-9-16/h4-7,11,16H,8-9H2,1-3H3
InChIKeySCUYENUGXGBHNY-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.97
Rot. Bonds4

About 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile

4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile (PubChem CID 117050042) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile
PubChem CID117050042
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile
SMILESCC(C)c1ccc(C(C)(C#N)CCO)cc1
InChIInChI=1S/C14H19NO/c1-11(2)12-4-6-13(7-5-12)14(3,10-15)8-9-16/h4-7,11,16H,8-9H2,1-3H3
InChIKeySCUYENUGXGBHNY-UHFFFAOYSA-N
XLogP2.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile?
The IUPAC name of 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile (CID 117050042) is 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile.
What is the SMILES notation for 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile?
The canonical SMILES for 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile is CC(C)c1ccc(C(C)(C#N)CCO)cc1.
What is the InChIKey of 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile?
The InChIKey is SCUYENUGXGBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(2)12-4-6-13(7-5-12)14(3,10-15)8-9-16/h4-7,11,16H,8-9H2,1-3H3.
What are the key properties of 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile?
4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile has a molecular weight of 217.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-(4-propan-2-ylphenyl)butanenitrile is sourced from PubChem (CID 117050042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).