3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile

C16H23N3O — CID 82093562

IUPAC3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile
SMILESCN(C)c1ccc(CC(C)(C#N)N2CCOCC2)cc1
InChIInChI=1S/C16H23N3O/c1-16(13-17,19-8-10-20-11-9-19)12-14-4-6-15(7-5-14)18(2)3/h4-7H,8-12H2,1-3H3
InChIKeyDYBDAHHAUQEKHJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.91
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile

3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile (PubChem CID 82093562) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile
PubChem CID82093562
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile
SMILESCN(C)c1ccc(CC(C)(C#N)N2CCOCC2)cc1
InChIInChI=1S/C16H23N3O/c1-16(13-17,19-8-10-20-11-9-19)12-14-4-6-15(7-5-14)18(2)3/h4-7H,8-12H2,1-3H3
InChIKeyDYBDAHHAUQEKHJ-UHFFFAOYSA-N
XLogP1.91
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile (CID 82093562) is 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile is CN(C)c1ccc(CC(C)(C#N)N2CCOCC2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile?
The InChIKey is DYBDAHHAUQEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(13-17,19-8-10-20-11-9-19)12-14-4-6-15(7-5-14)18(2)3/h4-7H,8-12H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile?
3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile has a molecular weight of 273.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile is sourced from PubChem (CID 82093562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).