3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

C12H22N3O3P — CID 11346724

IUPAC3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(=O)(OCCC#N)OCCC#N
InChIInChI=1S/C12H22N3O3P/c1-11(2)15(12(3)4)19(16,17-9-5-7-13)18-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyRNNSIWQNRCXVLY-UHFFFAOYSA-N
MW287.30 g/mol
LogP3.07
Rot. Bonds9

About 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile

3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (PubChem CID 11346724) has the molecular formula C12H22N3O3P and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
PubChem CID11346724
Molecular FormulaC12H22N3O3P
Molecular Weight287.30 g/mol
Exact Mass287.14
IUPAC Name3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(=O)(OCCC#N)OCCC#N
InChIInChI=1S/C12H22N3O3P/c1-11(2)15(12(3)4)19(16,17-9-5-7-13)18-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyRNNSIWQNRCXVLY-UHFFFAOYSA-N
XLogP3.07
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl dimethyl phosphate
CID 20665266
2-cyanoethyl diethyl phosphate
CID 54310763
3-methoxypropanenitrile
CID 161061289
2-cyanoethyl prop-2-enyl hydrogen phosphate
CID 23116812
[[di(propan-2-yl)amino]-heptoxyphosphoryl]formonitrile
CID 583930
3-[methyl(propan-2-yl)amino]phosphanyloxypropanenitrile
CID 146204554
ethane;3-methoxypropanenitrile
CID 142187534
2-cyanoethoxy-[di(propan-2-yl)amino]-dihydroxyphosphanium
CID 57227834
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
methyl (2S)-2-[bis(2-cyanoethoxy)phosphinothioylamino]propanoate
CID 165352885
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
CID 23420320

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?
The IUPAC name of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile (CID 11346724) is 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile.
What is the SMILES notation for 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?
The canonical SMILES for 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is CC(C)N(C(C)C)P(=O)(OCCC#N)OCCC#N.
What is the InChIKey of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?
The InChIKey is RNNSIWQNRCXVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O3P/c1-11(2)15(12(3)4)19(16,17-9-5-7-13)18-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile?
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile has a molecular weight of 287.30 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile is sourced from PubChem (CID 11346724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).