3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile

C15H34N3O3P — CID 90918052

IUPAC3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H34N3O3P/c1-12(2)17(13(3)4)22(19,20,21-11-9-10-16)18(14(5)6)15(7)8/h12-15,19-20H,9,11H2,1-8H3
InChIKeyGQLUMYUTVMQPGF-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.27
Rot. Bonds9

About 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile

3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile (PubChem CID 90918052) has the molecular formula C15H34N3O3P and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile
PubChem CID90918052
Molecular FormulaC15H34N3O3P
Molecular Weight335.43 g/mol
Exact Mass335.23
IUPAC Name3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(O)(O)(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C15H34N3O3P/c1-12(2)17(13(3)4)22(19,20,21-11-9-10-16)18(14(5)6)15(7)8/h12-15,19-20H,9,11H2,1-8H3
InChIKeyGQLUMYUTVMQPGF-UHFFFAOYSA-N
XLogP3.27
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-dihydroxy-λ5-phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile (CID 90918052) is 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(O)(O)(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile?
The InChIKey is GQLUMYUTVMQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N3O3P/c1-12(2)17(13(3)4)22(19,20,21-11-9-10-16)18(14(5)6)15(7)8/h12-15,19-20H,9,11H2,1-8H3.
What are the key properties of 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile?
3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile has a molecular weight of 335.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]oxypropanenitrile is sourced from PubChem (CID 90918052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).