3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile

C15H32N3O2P — CID 10495714

IUPAC3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile
SMILESCC(C)N(C(C)C)P(=O)(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H32N3O2P/c1-12(2)17(13(3)4)21(19,20-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3
InChIKeyJSSFYPGPWGGXNJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.26
Rot. Bonds9

About 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile

3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile (PubChem CID 10495714) has the molecular formula C15H32N3O2P and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile.

Molecular Properties

Compound Name3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile
PubChem CID10495714
Molecular FormulaC15H32N3O2P
Molecular Weight317.41 g/mol
Exact Mass317.22
IUPAC Name3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile
SMILESCC(C)N(C(C)C)P(=O)(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H32N3O2P/c1-12(2)17(13(3)4)21(19,20-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3
InChIKeyJSSFYPGPWGGXNJ-UHFFFAOYSA-N
XLogP4.26
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile?
The IUPAC name of 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile (CID 10495714) is 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile.
What is the SMILES notation for 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile?
The canonical SMILES for 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile is CC(C)N(C(C)C)P(=O)(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile?
The InChIKey is JSSFYPGPWGGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N3O2P/c1-12(2)17(13(3)4)21(19,20-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3.
What are the key properties of 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile?
3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile has a molecular weight of 317.41 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis[di(propan-2-yl)amino]phosphoryloxypropanenitrile is sourced from PubChem (CID 10495714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).