5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile

C15H21N3O — CID 102742837

IUPAC5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile
SMILESCC1(C)CN(c2ccc(N)cc2C#N)CC(C)(C)O1
InChIInChI=1S/C15H21N3O/c1-14(2)9-18(10-15(3,4)19-14)13-6-5-12(17)7-11(13)8-16/h5-7H,9-10,17H2,1-4H3
InChIKeyUEEKSQBKFUGPAJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.53
Rot. Bonds1

About 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile

5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile (PubChem CID 102742837) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile
PubChem CID102742837
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile
SMILESCC1(C)CN(c2ccc(N)cc2C#N)CC(C)(C)O1
InChIInChI=1S/C15H21N3O/c1-14(2)9-18(10-15(3,4)19-14)13-6-5-12(17)7-11(13)8-16/h5-7H,9-10,17H2,1-4H3
InChIKeyUEEKSQBKFUGPAJ-UHFFFAOYSA-N
XLogP2.53
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile (CID 102742837) is 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile is CC1(C)CN(c2ccc(N)cc2C#N)CC(C)(C)O1.
What is the InChIKey of 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile?
The InChIKey is UEEKSQBKFUGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-14(2)9-18(10-15(3,4)19-14)13-6-5-12(17)7-11(13)8-16/h5-7H,9-10,17H2,1-4H3.
What are the key properties of 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile?
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 102742837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).