3-(dipropylamino)but-2-enenitrile

C10H18N2 — CID 91350084

IUPAC3-(dipropylamino)but-2-enenitrile
SMILESCCCN(CCC)C(C)=CC#N
InChIInChI=1S/C10H18N2/c1-4-8-12(9-5-2)10(3)6-7-11/h6H,4-5,8-9H2,1-3H3
InChIKeyITJHHIQXWHUCRH-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.54
Rot. Bonds5

About 3-(dipropylamino)but-2-enenitrile

3-(dipropylamino)but-2-enenitrile (PubChem CID 91350084) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-(dipropylamino)but-2-enenitrile.

Molecular Properties

Compound Name3-(dipropylamino)but-2-enenitrile
PubChem CID91350084
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-(dipropylamino)but-2-enenitrile
SMILESCCCN(CCC)C(C)=CC#N
InChIInChI=1S/C10H18N2/c1-4-8-12(9-5-2)10(3)6-7-11/h6H,4-5,8-9H2,1-3H3
InChIKeyITJHHIQXWHUCRH-UHFFFAOYSA-N
XLogP2.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.54
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-(dipropylamino)but-2-enenitrile?
The IUPAC name of 3-(dipropylamino)but-2-enenitrile (CID 91350084) is 3-(dipropylamino)but-2-enenitrile.
What is the SMILES notation for 3-(dipropylamino)but-2-enenitrile?
The canonical SMILES for 3-(dipropylamino)but-2-enenitrile is CCCN(CCC)C(C)=CC#N.
What is the InChIKey of 3-(dipropylamino)but-2-enenitrile?
The InChIKey is ITJHHIQXWHUCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-4-8-12(9-5-2)10(3)6-7-11/h6H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(dipropylamino)but-2-enenitrile?
3-(dipropylamino)but-2-enenitrile has a molecular weight of 166.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)but-2-enenitrile is sourced from PubChem (CID 91350084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).