3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile

C18H19N3 — CID 114481209

IUPAC3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCN(C)c2ccccc21
InChIInChI=1S/C18H19N3/c1-14-11-15(12-19)7-8-16(14)13-21-10-9-20(2)17-5-3-4-6-18(17)21/h3-8,11H,9-10,13H2,1-2H3
InChIKeyPXZZIGAYLDOTLB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.32
Rot. Bonds2

About 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile

3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile (PubChem CID 114481209) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
PubChem CID114481209
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCN(C)c2ccccc21
InChIInChI=1S/C18H19N3/c1-14-11-15(12-19)7-8-16(14)13-21-10-9-20(2)17-5-3-4-6-18(17)21/h3-8,11H,9-10,13H2,1-2H3
InChIKeyPXZZIGAYLDOTLB-UHFFFAOYSA-N
XLogP3.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 103912442
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
5-fluoro-2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]aniline
CID 64769987
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile (CID 114481209) is 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCN(C)c2ccccc21.
What is the InChIKey of 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
The InChIKey is PXZZIGAYLDOTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-14-11-15(12-19)7-8-16(14)13-21-10-9-20(2)17-5-3-4-6-18(17)21/h3-8,11H,9-10,13H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile?
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).