3-(2,2,4-trimethylquinolin-1-yl)benzonitrile

C19H18N2 — CID 142688351

IUPAC3-(2,2,4-trimethylquinolin-1-yl)benzonitrile
SMILESCC1=CC(C)(C)N(c2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C19H18N2/c1-14-12-19(2,3)21(18-10-5-4-9-17(14)18)16-8-6-7-15(11-16)13-20/h4-12H,1-3H3
InChIKeyXPMWZXWVCSWPEY-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.89
Rot. Bonds1

About 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile

3-(2,2,4-trimethylquinolin-1-yl)benzonitrile (PubChem CID 142688351) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2,4-trimethylquinolin-1-yl)benzonitrile
PubChem CID142688351
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name3-(2,2,4-trimethylquinolin-1-yl)benzonitrile
SMILESCC1=CC(C)(C)N(c2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C19H18N2/c1-14-12-19(2,3)21(18-10-5-4-9-17(14)18)16-8-6-7-15(11-16)13-20/h4-12H,1-3H3
InChIKeyXPMWZXWVCSWPEY-UHFFFAOYSA-N
XLogP4.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
[1-[(3-cyanophenyl)methyl]-2,2,4-trimethylquinolin-6-yl] acetate
CID 45484199
aniline;1,2,2,4-tetramethylquinoline
CID 174979716
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzonitrile;hydrochloride
CID 134106954
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
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3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
3-[5-(3-cyanophenyl)-3-methyl-2,4-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 139553033
1,2,2,4-tetramethyl-6-[phenyl-(1,2,2,4-tetramethylquinolin-6-yl)methyl]quinoline
CID 3090972
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(4-amino-5-methylpyrazol-1-yl)benzonitrile
CID 60867380

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile?
The IUPAC name of 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile (CID 142688351) is 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile is CC1=CC(C)(C)N(c2cccc(C#N)c2)c2ccccc21.
What is the InChIKey of 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile?
The InChIKey is XPMWZXWVCSWPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-14-12-19(2,3)21(18-10-5-4-9-17(14)18)16-8-6-7-15(11-16)13-20/h4-12H,1-3H3.
What are the key properties of 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile?
3-(2,2,4-trimethylquinolin-1-yl)benzonitrile has a molecular weight of 274.37 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4-trimethylquinolin-1-yl)benzonitrile is sourced from PubChem (CID 142688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).