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

C12H22N3O2P — CID 3626483

IUPAC3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCC#N
InChIInChI=1S/C12H22N3O2P/c1-11(2)15(12(3)4)18(16-9-5-7-13)17-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyLDHWBEHZLFDXCU-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.19
Rot. Bonds9

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

3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 3626483) has the molecular formula C12H22N3O2P and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID3626483
Molecular FormulaC12H22N3O2P
Molecular Weight271.30 g/mol
Exact Mass271.14
IUPAC Name3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCC#N
InChIInChI=1S/C12H22N3O2P/c1-11(2)15(12(3)4)18(16-9-5-7-13)17-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
InChIKeyLDHWBEHZLFDXCU-UHFFFAOYSA-N
XLogP3.19
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 3626483) is 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCC#N.
What is the InChIKey of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is LDHWBEHZLFDXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O2P/c1-11(2)15(12(3)4)18(16-9-5-7-13)17-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 271.30 g/mol, XLogP of 3.19, 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]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 3626483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).