4-methyl-2-(3-propan-2-ylphenyl)benzonitrile

C17H17N — CID 175665531

IUPAC4-methyl-2-(3-propan-2-ylphenyl)benzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C17H17N/c1-12(2)14-5-4-6-15(10-14)17-9-13(3)7-8-16(17)11-18/h4-10,12H,1-3H3
InChIKeyIXGVWCBOBQJBFN-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.66
Rot. Bonds2

About 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile

4-methyl-2-(3-propan-2-ylphenyl)benzonitrile (PubChem CID 175665531) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(3-propan-2-ylphenyl)benzonitrile
PubChem CID175665531
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name4-methyl-2-(3-propan-2-ylphenyl)benzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C17H17N/c1-12(2)14-5-4-6-15(10-14)17-9-13(3)7-8-16(17)11-18/h4-10,12H,1-3H3
InChIKeyIXGVWCBOBQJBFN-UHFFFAOYSA-N
XLogP4.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4,5-bis(4-methylphenyl)-2-(3-propan-2-ylphenyl)-1H-imidazole
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2-methyl-6-(3-propan-2-ylphenyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile (CID 175665531) is 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile is Cc1ccc(C#N)c(-c2cccc(C(C)C)c2)c1.
What is the InChIKey of 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile?
The InChIKey is IXGVWCBOBQJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-12(2)14-5-4-6-15(10-14)17-9-13(3)7-8-16(17)11-18/h4-10,12H,1-3H3.
What are the key properties of 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile?
4-methyl-2-(3-propan-2-ylphenyl)benzonitrile has a molecular weight of 235.33 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 175665531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).