3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile

C22H22N2 — CID 167260893

IUPAC3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile
SMILESCc1cc(C)cc(-c2ccc3ccc(CC(C)(C)C#N)cc3n2)c1
InChIInChI=1S/C22H22N2/c1-15-9-16(2)11-19(10-15)20-8-7-18-6-5-17(12-21(18)24-20)13-22(3,4)14-23/h5-12H,13H2,1-4H3
InChIKeyLCBLIZZORYRJQB-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.61
Rot. Bonds3

About 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile

3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile (PubChem CID 167260893) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile
PubChem CID167260893
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile
SMILESCc1cc(C)cc(-c2ccc3ccc(CC(C)(C)C#N)cc3n2)c1
InChIInChI=1S/C22H22N2/c1-15-9-16(2)11-19(10-15)20-8-7-18-6-5-17(12-21(18)24-20)13-22(3,4)14-23/h5-12H,13H2,1-4H3
InChIKeyLCBLIZZORYRJQB-UHFFFAOYSA-N
XLogP5.61
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)quinoline
CID 138464254
1-[[2-(3,5-dimethylphenyl)quinolin-7-yl]methyl]cyclopentane-1-carbonitrile
CID 167260709
7-tert-butyl-2-(3,5-dimethylphenyl)quinoline
CID 159604387
2-(3,5-dimethylphenyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]quinoline
CID 121437208
2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
CID 138464235
2-(3,5-dimethylphenyl)-7-[[1-(trifluoromethyl)cyclopentyl]methyl]quinoline
CID 167260902
2-(3,5-dimethylphenyl)-7-fluoroquinoline
CID 59288826
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
2-(3-methylphenyl)-7-propylquinoline
CID 157170662
2-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)-5-methylquinoline
CID 140607979
2-(3,5-dimethylphenyl)-7-phenylquinoline
CID 58162359
2-(3,5-dimethylphenyl)-6,7-diethylquinoline
CID 140607988

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile (CID 167260893) is 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile is Cc1cc(C)cc(-c2ccc3ccc(CC(C)(C)C#N)cc3n2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile?
The InChIKey is LCBLIZZORYRJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-15-9-16(2)11-19(10-15)20-8-7-18-6-5-17(12-21(18)24-20)13-22(3,4)14-23/h5-12H,13H2,1-4H3.
What are the key properties of 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile?
3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile has a molecular weight of 314.43 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenyl)quinolin-7-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 167260893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).