3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile

C14H25N3O — CID 167588180

IUPAC3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile
SMILESCC(N(OC(C)(C)C#N)C(C)(C)C)C(C)(C)C#N
InChIInChI=1S/C14H25N3O/c1-11(13(5,6)9-15)17(12(2,3)4)18-14(7,8)10-16/h11H,1-8H3
InChIKeyYCCPHZHTBSBIBN-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.26
Rot. Bonds4

About 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile

3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile (PubChem CID 167588180) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile
PubChem CID167588180
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile
SMILESCC(N(OC(C)(C)C#N)C(C)(C)C)C(C)(C)C#N
InChIInChI=1S/C14H25N3O/c1-11(13(5,6)9-15)17(12(2,3)4)18-14(7,8)10-16/h11H,1-8H3
InChIKeyYCCPHZHTBSBIBN-UHFFFAOYSA-N
XLogP3.26
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile?
The IUPAC name of 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile (CID 167588180) is 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile is CC(N(OC(C)(C)C#N)C(C)(C)C)C(C)(C)C#N.
What is the InChIKey of 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile?
The InChIKey is YCCPHZHTBSBIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(13(5,6)9-15)17(12(2,3)4)18-14(7,8)10-16/h11H,1-8H3.
What are the key properties of 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile?
3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile has a molecular weight of 251.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-cyanopropan-2-yloxy)amino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 167588180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).