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

C10H16N2O — CID 143850512

IUPAC3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)OC(C)CN(C)C
InChIInChI=1S/C10H16N2O/c1-8(6-11)10(3)13-9(2)7-12(4)5/h9H,1,3,7H2,2,4-5H3
InChIKeyPIYZCGSGRMWGFQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.55
Rot. Bonds5

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

3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile (PubChem CID 143850512) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile.

Molecular Properties

Compound Name3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
PubChem CID143850512
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)OC(C)CN(C)C
InChIInChI=1S/C10H16N2O/c1-8(6-11)10(3)13-9(2)7-12(4)5/h9H,1,3,7H2,2,4-5H3
InChIKeyPIYZCGSGRMWGFQ-UHFFFAOYSA-N
XLogP1.55
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The IUPAC name of 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile (CID 143850512) is 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile.
What is the SMILES notation for 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The canonical SMILES for 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile is C=C(C#N)C(=C)OC(C)CN(C)C.
What is the InChIKey of 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
The InChIKey is PIYZCGSGRMWGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(6-11)10(3)13-9(2)7-12(4)5/h9H,1,3,7H2,2,4-5H3.
What are the key properties of 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile?
3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)propan-2-yloxy]-2-methylidenebut-3-enenitrile is sourced from PubChem (CID 143850512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).