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

C15H20N2O — CID 47430318

IUPAC3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cccc(C#N)c2)CC(C)(C)O1
InChIInChI=1S/C15H20N2O/c1-12-9-17(11-15(2,3)18-12)10-14-6-4-5-13(7-14)8-16/h4-7,12H,9-11H2,1-3H3
InChIKeyBPCQQZJVCHBWMQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.56
Rot. Bonds2

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

3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 47430318) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
PubChem CID47430318
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cccc(C#N)c2)CC(C)(C)O1
InChIInChI=1S/C15H20N2O/c1-12-9-17(11-15(2,3)18-12)10-14-6-4-5-13(7-14)8-16/h4-7,12H,9-11H2,1-3H3
InChIKeyBPCQQZJVCHBWMQ-UHFFFAOYSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile (CID 47430318) is 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile is CC1CN(Cc2cccc(C#N)c2)CC(C)(C)O1.
What is the InChIKey of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile?
The InChIKey is BPCQQZJVCHBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-9-17(11-15(2,3)18-12)10-14-6-4-5-13(7-14)8-16/h4-7,12H,9-11H2,1-3H3.
What are the key properties of 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile?
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 47430318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).