3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile

C21H25NO — CID 57395667

IUPAC3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2cccc(C#N)c2)c1CO
InChIInChI=1S/C21H25NO/c1-14(2)18-10-17(21(3,4)5)11-19(20(18)13-23)16-8-6-7-15(9-16)12-22/h6-11,14,23H,13H2,1-5H3
InChIKeyXDIJLMUJOCIRMD-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.14
Rot. Bonds3

About 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile

3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile (PubChem CID 57395667) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
PubChem CID57395667
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
SMILESCC(C)c1cc(C(C)(C)C)cc(-c2cccc(C#N)c2)c1CO
InChIInChI=1S/C21H25NO/c1-14(2)18-10-17(21(3,4)5)11-19(20(18)13-23)16-8-6-7-15(9-16)12-22/h6-11,14,23H,13H2,1-5H3
InChIKeyXDIJLMUJOCIRMD-UHFFFAOYSA-N
XLogP5.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile?
The IUPAC name of 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile (CID 57395667) is 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile.
What is the SMILES notation for 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile?
The canonical SMILES for 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile is CC(C)c1cc(C(C)(C)C)cc(-c2cccc(C#N)c2)c1CO.
What is the InChIKey of 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile?
The InChIKey is XDIJLMUJOCIRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-14(2)18-10-17(21(3,4)5)11-19(20(18)13-23)16-8-6-7-15(9-16)12-22/h6-11,14,23H,13H2,1-5H3.
What are the key properties of 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile?
3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile has a molecular weight of 307.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile is sourced from PubChem (CID 57395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).