2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile

C17H25N3O — CID 52985702

IUPAC2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)N2CCOC(C)C2)cc1
InChIInChI=1S/C17H25N3O/c1-4-19(5-2)16-8-6-15(7-9-16)17(12-18)20-10-11-21-14(3)13-20/h6-9,14,17H,4-5,10-11,13H2,1-3H3
InChIKeyOQAJKFSCQPYXLU-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile

2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile (PubChem CID 52985702) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile
PubChem CID52985702
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)N2CCOC(C)C2)cc1
InChIInChI=1S/C17H25N3O/c1-4-19(5-2)16-8-6-15(7-9-16)17(12-18)20-10-11-21-14(3)13-20/h6-9,14,17H,4-5,10-11,13H2,1-3H3
InChIKeyOQAJKFSCQPYXLU-UHFFFAOYSA-N
XLogP2.82
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile?
The IUPAC name of 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile (CID 52985702) is 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile is CCN(CC)c1ccc(C(C#N)N2CCOC(C)C2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile?
The InChIKey is OQAJKFSCQPYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-19(5-2)16-8-6-15(7-9-16)17(12-18)20-10-11-21-14(3)13-20/h6-9,14,17H,4-5,10-11,13H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile?
2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-2-(2-methylmorpholin-4-yl)acetonitrile is sourced from PubChem (CID 52985702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).