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

C17H17N — CID 156559237

IUPAC3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)ccc1C(C)C
InChIInChI=1S/C17H17N/c1-12(2)17-8-7-16(9-13(17)3)15-6-4-5-14(10-15)11-18/h4-10,12H,1-3H3
InChIKeyBKRWSYJSUAMKMX-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.66
Rot. Bonds2

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

3-(3-methyl-4-propan-2-ylphenyl)benzonitrile (PubChem CID 156559237) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
PubChem CID156559237
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)ccc1C(C)C
InChIInChI=1S/C17H17N/c1-12(2)17-8-7-16(9-13(17)3)15-6-4-5-14(10-15)11-18/h4-10,12H,1-3H3
InChIKeyBKRWSYJSUAMKMX-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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3-(3,5-difluoro-4-methylphenyl)benzonitrile
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3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
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3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
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3-(2-methyl-6-propan-2-ylpyrimidin-4-yl)benzonitrile
CID 56715776
2-iodo-1-methyl-4-(3-methyl-4-propan-2-ylphenyl)benzene
CID 155049009
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57081327
3-(5-methylfuran-2-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile (CID 156559237) is 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile is Cc1cc(-c2cccc(C#N)c2)ccc1C(C)C.
What is the InChIKey of 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile?
The InChIKey is BKRWSYJSUAMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-12(2)17-8-7-16(9-13(17)3)15-6-4-5-14(10-15)11-18/h4-10,12H,1-3H3.
What are the key properties of 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile?
3-(3-methyl-4-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 3-(3-methyl-4-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 156559237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).