3-(4-morpholin-4-ylanilino)pentanenitrile

C15H21N3O — CID 63179847

IUPAC3-(4-morpholin-4-ylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c1-2-13(7-8-16)17-14-3-5-15(6-4-14)18-9-11-19-12-10-18/h3-6,13,17H,2,7,9-12H2,1H3
InChIKeyCXPIBOCVUNCDOR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.63
Rot. Bonds5

About 3-(4-morpholin-4-ylanilino)pentanenitrile

3-(4-morpholin-4-ylanilino)pentanenitrile (PubChem CID 63179847) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylanilino)pentanenitrile.

Molecular Properties

Compound Name3-(4-morpholin-4-ylanilino)pentanenitrile
PubChem CID63179847
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(4-morpholin-4-ylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c1-2-13(7-8-16)17-14-3-5-15(6-4-14)18-9-11-19-12-10-18/h3-6,13,17H,2,7,9-12H2,1H3
InChIKeyCXPIBOCVUNCDOR-UHFFFAOYSA-N
XLogP2.63
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-morpholin-4-ylphenyl)methylamino]pentanenitrile
CID 62645694
3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile
CID 62648370
5-(4-morpholin-4-ylanilino)pentanenitrile
CID 63172451
2-methyl-3-(4-morpholin-4-ylanilino)propanenitrile
CID 55025369
N-(cyanomethyl)-2-(4-morpholin-4-ylanilino)acetamide
CID 63180100
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
N-butyl-4-morpholin-4-ylaniline
CID 28675754
2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
CID 91994965
N-(2,2-dimethylpropyl)-4-morpholin-4-ylaniline
CID 20785895
1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 103693302
N-(3-methylbutyl)-4-morpholin-4-ylaniline
CID 28675688
N-(2,2-diethoxyethyl)-4-morpholin-4-ylaniline
CID 81093843

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylanilino)pentanenitrile?
The IUPAC name of 3-(4-morpholin-4-ylanilino)pentanenitrile (CID 63179847) is 3-(4-morpholin-4-ylanilino)pentanenitrile.
What is the SMILES notation for 3-(4-morpholin-4-ylanilino)pentanenitrile?
The canonical SMILES for 3-(4-morpholin-4-ylanilino)pentanenitrile is CCC(CC#N)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-(4-morpholin-4-ylanilino)pentanenitrile?
The InChIKey is CXPIBOCVUNCDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-13(7-8-16)17-14-3-5-15(6-4-14)18-9-11-19-12-10-18/h3-6,13,17H,2,7,9-12H2,1H3.
What are the key properties of 3-(4-morpholin-4-ylanilino)pentanenitrile?
3-(4-morpholin-4-ylanilino)pentanenitrile has a molecular weight of 259.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylanilino)pentanenitrile is sourced from PubChem (CID 63179847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).