3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile

C13H20N2O2 — CID 2262422

IUPAC3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile
SMILESCC(C)(C#CCN1CCOCC1)OCCC#N
InChIInChI=1S/C13H20N2O2/c1-13(2,17-10-4-6-14)5-3-7-15-8-11-16-12-9-15/h4,7-12H2,1-2H3
InChIKeyNVLSJLMIMRTPMV-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.03
Rot. Bonds4

About 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile

3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile (PubChem CID 2262422) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile
PubChem CID2262422
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile
SMILESCC(C)(C#CCN1CCOCC1)OCCC#N
InChIInChI=1S/C13H20N2O2/c1-13(2,17-10-4-6-14)5-3-7-15-8-11-16-12-9-15/h4,7-12H2,1-2H3
InChIKeyNVLSJLMIMRTPMV-UHFFFAOYSA-N
XLogP1.03
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile?
The IUPAC name of 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile (CID 2262422) is 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile.
What is the SMILES notation for 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile?
The canonical SMILES for 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile is CC(C)(C#CCN1CCOCC1)OCCC#N.
What is the InChIKey of 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile?
The InChIKey is NVLSJLMIMRTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,17-10-4-6-14)5-3-7-15-8-11-16-12-9-15/h4,7-12H2,1-2H3.
What are the key properties of 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile?
3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile has a molecular weight of 236.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-morpholin-4-ylpent-3-yn-2-yl)oxypropanenitrile is sourced from PubChem (CID 2262422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).