3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile

C9H14N2O — CID 143850513

IUPAC3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)OC(C)CNC
InChIInChI=1S/C9H14N2O/c1-7(5-10)9(3)12-8(2)6-11-4/h8,11H,1,3,6H2,2,4H3
InChIKeyFFOOSTIJZLACDX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.20
Rot. Bonds5

About 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile

3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile (PubChem CID 143850513) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile.

Molecular Properties

Compound Name3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
PubChem CID143850513
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)OC(C)CNC
InChIInChI=1S/C9H14N2O/c1-7(5-10)9(3)12-8(2)6-11-4/h8,11H,1,3,6H2,2,4H3
InChIKeyFFOOSTIJZLACDX-UHFFFAOYSA-N
XLogP1.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[1-(Dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
CID 143850512

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The IUPAC name of 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile (CID 143850513) is 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile.
What is the SMILES notation for 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The canonical SMILES for 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile is C=C(C#N)C(=C)OC(C)CNC.
What is the InChIKey of 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The InChIKey is FFOOSTIJZLACDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(5-10)9(3)12-8(2)6-11-4/h8,11H,1,3,6H2,2,4H3.
What are the key properties of 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile has a molecular weight of 166.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile is sourced from PubChem (CID 143850513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).