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

C12H22N3P — CID 54043326

IUPAC3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(CCC#N)CCC#N
InChIInChI=1S/C12H22N3P/c1-11(2)15(12(3)4)16(9-5-7-13)10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyLNVYJJXGXSZAGW-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.33
Rot. Bonds7

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

3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile (PubChem CID 54043326) has the molecular formula C12H22N3P and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile
PubChem CID54043326
Molecular FormulaC12H22N3P
Molecular Weight239.30 g/mol
Exact Mass239.16
IUPAC Name3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile
SMILESCC(C)N(C(C)C)P(CCC#N)CCC#N
InChIInChI=1S/C12H22N3P/c1-11(2)15(12(3)4)16(9-5-7-13)10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyLNVYJJXGXSZAGW-UHFFFAOYSA-N
XLogP3.33
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile (CID 54043326) is 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile is CC(C)N(C(C)C)P(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile?
The InChIKey is LNVYJJXGXSZAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3P/c1-11(2)15(12(3)4)16(9-5-7-13)10-6-8-14/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile?
3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile has a molecular weight of 239.30 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[di(propan-2-yl)amino]phosphanyl]propanenitrile is sourced from PubChem (CID 54043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).