4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile

C20H23N3O — CID 75471135

IUPAC4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile
SMILESCC1CN(c2ccccc2CNc2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C20H23N3O/c1-15-13-23(14-16(2)24-15)20-6-4-3-5-18(20)12-22-19-9-7-17(11-21)8-10-19/h3-10,15-16,22H,12-14H2,1-2H3
InChIKeyQBOYVFZWTQDYIB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.78
Rot. Bonds4

About 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile

4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile (PubChem CID 75471135) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile
PubChem CID75471135
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile
SMILESCC1CN(c2ccccc2CNc2ccc(C#N)cc2)CC(C)O1
InChIInChI=1S/C20H23N3O/c1-15-13-23(14-16(2)24-15)20-6-4-3-5-18(20)12-22-19-9-7-17(11-21)8-10-19/h3-10,15-16,22H,12-14H2,1-2H3
InChIKeyQBOYVFZWTQDYIB-UHFFFAOYSA-N
XLogP3.78
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile (CID 75471135) is 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile is CC1CN(c2ccccc2CNc2ccc(C#N)cc2)CC(C)O1.
What is the InChIKey of 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile?
The InChIKey is QBOYVFZWTQDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-13-23(14-16(2)24-15)20-6-4-3-5-18(20)12-22-19-9-7-17(11-21)8-10-19/h3-10,15-16,22H,12-14H2,1-2H3.
What are the key properties of 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile?
4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 75471135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).