4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile

C12H22N2O — CID 106401739

IUPAC4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile
SMILESC=CCCOCCNCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O/c1-4-5-9-15-10-8-14-7-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3
InChIKeyLJIFZWCYKVVZAN-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.11
Rot. Bonds9

About 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile

4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile (PubChem CID 106401739) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile
PubChem CID106401739
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile
SMILESC=CCCOCCNCCC(C)(C)C#N
InChIInChI=1S/C12H22N2O/c1-4-5-9-15-10-8-14-7-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3
InChIKeyLJIFZWCYKVVZAN-UHFFFAOYSA-N
XLogP2.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile (CID 106401739) is 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile is C=CCCOCCNCCC(C)(C)C#N.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?
The InChIKey is LJIFZWCYKVVZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-5-9-15-10-8-14-7-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3.
What are the key properties of 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile?
4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 106401739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).