3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile

C10H21N2O2P — CID 19982452

IUPAC3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile
SMILESCC(C)N(POCOCCC#N)C(C)C
InChIInChI=1S/C10H21N2O2P/c1-9(2)12(10(3)4)15-14-8-13-7-5-6-11/h9-10,15H,5,7-8H2,1-4H3
InChIKeyIPOQOLBRUNUTQC-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.52
Rot. Bonds8

About 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile

3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile (PubChem CID 19982452) has the molecular formula C10H21N2O2P and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile
PubChem CID19982452
Molecular FormulaC10H21N2O2P
Molecular Weight232.26 g/mol
Exact Mass232.13
IUPAC Name3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile
SMILESCC(C)N(POCOCCC#N)C(C)C
InChIInChI=1S/C10H21N2O2P/c1-9(2)12(10(3)4)15-14-8-13-7-5-6-11/h9-10,15H,5,7-8H2,1-4H3
InChIKeyIPOQOLBRUNUTQC-UHFFFAOYSA-N
XLogP2.52
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile (CID 19982452) is 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile is CC(C)N(POCOCCC#N)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile?
The InChIKey is IPOQOLBRUNUTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O2P/c1-9(2)12(10(3)4)15-14-8-13-7-5-6-11/h9-10,15H,5,7-8H2,1-4H3.
What are the key properties of 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile?
3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile has a molecular weight of 232.26 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]phosphanyloxymethoxy]propanenitrile is sourced from PubChem (CID 19982452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).