2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile

C11H21N3O — CID 168654943

IUPAC2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile
SMILESCCCNCC(C#N)CN1CCOCC1
InChIInChI=1S/C11H21N3O/c1-2-3-13-9-11(8-12)10-14-4-6-15-7-5-14/h11,13H,2-7,9-10H2,1H3
InChIKeyOOWIMQLEUQSJMX-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.46
Rot. Bonds6

About 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile

2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile (PubChem CID 168654943) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile
PubChem CID168654943
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile
SMILESCCCNCC(C#N)CN1CCOCC1
InChIInChI=1S/C11H21N3O/c1-2-3-13-9-11(8-12)10-14-4-6-15-7-5-14/h11,13H,2-7,9-10H2,1H3
InChIKeyOOWIMQLEUQSJMX-UHFFFAOYSA-N
XLogP0.46
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile?
The IUPAC name of 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile (CID 168654943) is 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile is CCCNCC(C#N)CN1CCOCC1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile?
The InChIKey is OOWIMQLEUQSJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-2-3-13-9-11(8-12)10-14-4-6-15-7-5-14/h11,13H,2-7,9-10H2,1H3.
What are the key properties of 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile?
2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile has a molecular weight of 211.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-3-(propylamino)propanenitrile is sourced from PubChem (CID 168654943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).