3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile

C17H24N2O — CID 102743866

IUPAC3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C17H24N2O/c1-13-8-14(9-18)6-7-15(13)10-19-11-16(2,3)20-17(4,5)12-19/h6-8H,10-12H2,1-5H3
InChIKeySXMDSPRQEFGTKT-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.26
Rot. Bonds2

About 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile

3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 102743866) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
PubChem CID102743866
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C17H24N2O/c1-13-8-14(9-18)6-7-15(13)10-19-11-16(2,3)20-17(4,5)12-19/h6-8H,10-12H2,1-5H3
InChIKeySXMDSPRQEFGTKT-UHFFFAOYSA-N
XLogP3.26
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150947
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile (CID 102743866) is 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CC(C)(C)OC(C)(C)C1.
What is the InChIKey of 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
The InChIKey is SXMDSPRQEFGTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-8-14(9-18)6-7-15(13)10-19-11-16(2,3)20-17(4,5)12-19/h6-8H,10-12H2,1-5H3.
What are the key properties of 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile?
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 102743866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).