[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile

C13H27N2O2P — CID 170850650

IUPAC[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile
SMILESCCCN(C(C)C)P(=O)(C#N)OC(C)C(C)(C)C
InChIInChI=1S/C13H27N2O2P/c1-8-9-15(11(2)3)18(16,10-14)17-12(4)13(5,6)7/h11-12H,8-9H2,1-7H3
InChIKeyZWIDCDQEVGKRNM-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.23
Rot. Bonds6

About [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile

[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile (PubChem CID 170850650) has the molecular formula C13H27N2O2P and a molecular weight of 274.34 g/mol. Its IUPAC name is [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile.

Molecular Properties

Compound Name[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile
PubChem CID170850650
Molecular FormulaC13H27N2O2P
Molecular Weight274.34 g/mol
Exact Mass274.18
IUPAC Name[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile
SMILESCCCN(C(C)C)P(=O)(C#N)OC(C)C(C)(C)C
InChIInChI=1S/C13H27N2O2P/c1-8-9-15(11(2)3)18(16,10-14)17-12(4)13(5,6)7/h11-12H,8-9H2,1-7H3
InChIKeyZWIDCDQEVGKRNM-UHFFFAOYSA-N
XLogP4.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethylpentan-3-yloxy-(dipropylamino)phosphoryl]formonitrile
CID 170850706
[ethoxy-[ethyl(propan-2-yl)amino]phosphoryl]formonitrile
CID 86082466
[decan-2-yloxy-[methyl(propyl)amino]phosphoryl]formonitrile
CID 170850854
2,3,3-trimethyl-N,N-dipropylbutan-1-amine
CID 122677496
2-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]oxy-3-methylpentane
CID 170850671
[[di(propan-2-yl)amino]-heptoxyphosphoryl]formonitrile
CID 583930
3-[ethoxy(ethyl)phosphoryl]oxy-2,2-dimethylbutane
CID 170850874
2,2,3,4-tetramethylhexanenitrile
CID 130631375
(3R)-3-[chloro(methyl)phosphoryl]oxy-2,2-dimethylbutane
CID 129373323
[[methyl(propyl)amino]-octoxyphosphoryl]formonitrile
CID 170850595
3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid;N-[3,3-dimethylbutan-2-yloxy(methyl)phosphoryl]-N-methylpropan-1-amine;bis(3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane);methane;tris(N-methylpropan-1-amine);fluoride;hydroxide;dihydrate;hydrofluoride
CID 159669368
2,3-dimethylpentane;N-ethyl-N-propyldecan-1-amine
CID 160564373

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile?
The IUPAC name of [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile (CID 170850650) is [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile.
What is the SMILES notation for [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile?
The canonical SMILES for [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile is CCCN(C(C)C)P(=O)(C#N)OC(C)C(C)(C)C.
What is the InChIKey of [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile?
The InChIKey is ZWIDCDQEVGKRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O2P/c1-8-9-15(11(2)3)18(16,10-14)17-12(4)13(5,6)7/h11-12H,8-9H2,1-7H3.
What are the key properties of [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile?
[3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile has a molecular weight of 274.34 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethylbutan-2-yloxy-[propan-2-yl(propyl)amino]phosphoryl]formonitrile is sourced from PubChem (CID 170850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).