4-(4-tert-butylphenyl)-3-methylbenzonitrile

C18H19N — CID 164818628

IUPAC4-(4-tert-butylphenyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19N/c1-13-11-14(12-19)5-10-17(13)15-6-8-16(9-7-15)18(2,3)4/h5-11H,1-4H3
InChIKeyODWRQOYOLWBNPG-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.83
Rot. Bonds1

About 4-(4-tert-butylphenyl)-3-methylbenzonitrile

4-(4-tert-butylphenyl)-3-methylbenzonitrile (PubChem CID 164818628) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-methylbenzonitrile
PubChem CID164818628
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name4-(4-tert-butylphenyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H19N/c1-13-11-14(12-19)5-10-17(13)15-6-8-16(9-7-15)18(2,3)4/h5-11H,1-4H3
InChIKeyODWRQOYOLWBNPG-UHFFFAOYSA-N
XLogP4.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-methylbenzonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-3-methylbenzonitrile (CID 164818628) is 4-(4-tert-butylphenyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-methylbenzonitrile?
The InChIKey is ODWRQOYOLWBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-13-11-14(12-19)5-10-17(13)15-6-8-16(9-7-15)18(2,3)4/h5-11H,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-3-methylbenzonitrile?
4-(4-tert-butylphenyl)-3-methylbenzonitrile has a molecular weight of 249.36 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-methylbenzonitrile is sourced from PubChem (CID 164818628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).