3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile

C13H25N2O2P — CID 58048629

IUPAC3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
SMILESCCC1CCCN1CCCOP(C)OCCC#N
InChIInChI=1S/C13H25N2O2P/c1-3-13-7-4-9-15(13)10-6-12-17-18(2)16-11-5-8-14/h13H,3-7,9-12H2,1-2H3
InChIKeyLQEGVFNNYIHMCK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.14
Rot. Bonds9

About 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile

3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile (PubChem CID 58048629) has the molecular formula C13H25N2O2P and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
PubChem CID58048629
Molecular FormulaC13H25N2O2P
Molecular Weight272.33 g/mol
Exact Mass272.17
IUPAC Name3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile
SMILESCCC1CCCN1CCCOP(C)OCCC#N
InChIInChI=1S/C13H25N2O2P/c1-3-13-7-4-9-15(13)10-6-12-17-18(2)16-11-5-8-14/h13H,3-7,9-12H2,1-2H3
InChIKeyLQEGVFNNYIHMCK-UHFFFAOYSA-N
XLogP3.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile (CID 58048629) is 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile is CCC1CCCN1CCCOP(C)OCCC#N.
What is the InChIKey of 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is LQEGVFNNYIHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2P/c1-3-13-7-4-9-15(13)10-6-12-17-18(2)16-11-5-8-14/h13H,3-7,9-12H2,1-2H3.
What are the key properties of 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile?
3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 272.33 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylpyrrolidin-1-yl)propoxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 58048629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).