4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile

C15H18N2O2 — CID 61433338

IUPAC4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile
SMILESCC1(C)COCCN1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-15(2)11-19-8-7-17(15)10-14(18)13-5-3-12(9-16)4-6-13/h3-6H,7-8,10-11H2,1-2H3
InChIKeyBFULIQKSRCAJAA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.85
Rot. Bonds3

About 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile

4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile (PubChem CID 61433338) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile
PubChem CID61433338
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile
SMILESCC1(C)COCCN1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-15(2)11-19-8-7-17(15)10-14(18)13-5-3-12(9-16)4-6-13/h3-6H,7-8,10-11H2,1-2H3
InChIKeyBFULIQKSRCAJAA-UHFFFAOYSA-N
XLogP1.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile (CID 61433338) is 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile is CC1(C)COCCN1CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile?
The InChIKey is BFULIQKSRCAJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)11-19-8-7-17(15)10-14(18)13-5-3-12(9-16)4-6-13/h3-6H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile?
4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile is sourced from PubChem (CID 61433338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).