3-(diethylamino)but-2-enenitrile

C8H14N2 — CID 90908618

IUPAC3-(diethylamino)but-2-enenitrile
SMILESCCN(CC)C(C)=CC#N
InChIInChI=1S/C8H14N2/c1-4-10(5-2)8(3)6-7-9/h6H,4-5H2,1-3H3
InChIKeyVGAORKYWLHEIRP-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.76
Rot. Bonds3

About 3-(diethylamino)but-2-enenitrile

3-(diethylamino)but-2-enenitrile (PubChem CID 90908618) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-(diethylamino)but-2-enenitrile.

Molecular Properties

Compound Name3-(diethylamino)but-2-enenitrile
PubChem CID90908618
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3-(diethylamino)but-2-enenitrile
SMILESCCN(CC)C(C)=CC#N
InChIInChI=1S/C8H14N2/c1-4-10(5-2)8(3)6-7-9/h6H,4-5H2,1-3H3
InChIKeyVGAORKYWLHEIRP-UHFFFAOYSA-N
XLogP1.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)but-2-enenitrile?
The IUPAC name of 3-(diethylamino)but-2-enenitrile (CID 90908618) is 3-(diethylamino)but-2-enenitrile.
What is the SMILES notation for 3-(diethylamino)but-2-enenitrile?
The canonical SMILES for 3-(diethylamino)but-2-enenitrile is CCN(CC)C(C)=CC#N.
What is the InChIKey of 3-(diethylamino)but-2-enenitrile?
The InChIKey is VGAORKYWLHEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-10(5-2)8(3)6-7-9/h6H,4-5H2,1-3H3.
What are the key properties of 3-(diethylamino)but-2-enenitrile?
3-(diethylamino)but-2-enenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)but-2-enenitrile is sourced from PubChem (CID 90908618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).