2-[(dibutylamino)methyl]prop-2-enenitrile

C12H22N2 — CID 20535980

IUPAC2-[(dibutylamino)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN(CCCC)CCCC
InChIInChI=1S/C12H22N2/c1-4-6-8-14(9-7-5-2)11-12(3)10-13/h3-9,11H2,1-2H3
InChIKeyJOOUSRKCTCZZPM-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.97
Rot. Bonds8

About 2-[(dibutylamino)methyl]prop-2-enenitrile

2-[(dibutylamino)methyl]prop-2-enenitrile (PubChem CID 20535980) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-[(dibutylamino)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(dibutylamino)methyl]prop-2-enenitrile
PubChem CID20535980
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-[(dibutylamino)methyl]prop-2-enenitrile
SMILESC=C(C#N)CN(CCCC)CCCC
InChIInChI=1S/C12H22N2/c1-4-6-8-14(9-7-5-2)11-12(3)10-13/h3-9,11H2,1-2H3
InChIKeyJOOUSRKCTCZZPM-UHFFFAOYSA-N
XLogP2.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.97
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 2-[(dibutylamino)methyl]prop-2-enenitrile?
The IUPAC name of 2-[(dibutylamino)methyl]prop-2-enenitrile (CID 20535980) is 2-[(dibutylamino)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(dibutylamino)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[(dibutylamino)methyl]prop-2-enenitrile is C=C(C#N)CN(CCCC)CCCC.
What is the InChIKey of 2-[(dibutylamino)methyl]prop-2-enenitrile?
The InChIKey is JOOUSRKCTCZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-6-8-14(9-7-5-2)11-12(3)10-13/h3-9,11H2,1-2H3.
What are the key properties of 2-[(dibutylamino)methyl]prop-2-enenitrile?
2-[(dibutylamino)methyl]prop-2-enenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibutylamino)methyl]prop-2-enenitrile is sourced from PubChem (CID 20535980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).