2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile

C20H23N — CID 82140092

IUPAC2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(C#N)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H23N/c1-14(2)18-9-7-17(8-10-18)12-19(13-21)20-11-15(3)5-6-16(20)4/h5-11,14,19H,12H2,1-4H3
InChIKeyCBVPTZUHBNEHQZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.28
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile

2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 82140092) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
PubChem CID82140092
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(C#N)Cc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H23N/c1-14(2)18-9-7-17(8-10-18)12-19(13-21)20-11-15(3)5-6-16(20)4/h5-11,14,19H,12H2,1-4H3
InChIKeyCBVPTZUHBNEHQZ-UHFFFAOYSA-N
XLogP5.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)propanenitrile
CID 82139465
3-amino-2-(2,5-dimethylphenyl)propanenitrile
CID 82503364
3-(4-fluorophenyl)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82092276
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
CID 82141326
4-methyl-2-propan-2-yl-1-[(4-propan-2-ylphenyl)methyl]benzene
CID 141236987
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
1-(2-methoxy-5-methylphenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115844158

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile (CID 82140092) is 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile is Cc1ccc(C)c(C(C#N)Cc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is CBVPTZUHBNEHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-14(2)18-9-7-17(8-10-18)12-19(13-21)20-11-15(3)5-6-16(20)4/h5-11,14,19H,12H2,1-4H3.
What are the key properties of 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile?
2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 277.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 82140092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).