(2E)-2-[(dibutylamino)methylidene]butanedinitrile

C13H21N3 — CID 22418339

IUPAC(2E)-2-[(dibutylamino)methylidene]butanedinitrile
SMILESCCCCN(/C=C(/C#N)CC#N)CCCC
InChIInChI=1S/C13H21N3/c1-3-5-9-16(10-6-4-2)12-13(11-15)7-8-14/h12H,3-7,9-10H2,1-2H3/b13-12+
InChIKeyBXTXLKYEKMYWHG-OUKQBFOZSA-N
MW219.33 g/mol
LogP3.21
Rot. Bonds8

About (2E)-2-[(dibutylamino)methylidene]butanedinitrile

(2E)-2-[(dibutylamino)methylidene]butanedinitrile (PubChem CID 22418339) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (2E)-2-[(dibutylamino)methylidene]butanedinitrile.

Molecular Properties

Compound Name(2E)-2-[(dibutylamino)methylidene]butanedinitrile
PubChem CID22418339
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(2E)-2-[(dibutylamino)methylidene]butanedinitrile
SMILESCCCCN(/C=C(/C#N)CC#N)CCCC
InChIInChI=1S/C13H21N3/c1-3-5-9-16(10-6-4-2)12-13(11-15)7-8-14/h12H,3-7,9-10H2,1-2H3/b13-12+
InChIKeyBXTXLKYEKMYWHG-OUKQBFOZSA-N
XLogP3.21
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-[(dibutylamino)methylidene]butanedinitrile?
The IUPAC name of (2E)-2-[(dibutylamino)methylidene]butanedinitrile (CID 22418339) is (2E)-2-[(dibutylamino)methylidene]butanedinitrile.
What is the SMILES notation for (2E)-2-[(dibutylamino)methylidene]butanedinitrile?
The canonical SMILES for (2E)-2-[(dibutylamino)methylidene]butanedinitrile is CCCCN(/C=C(/C#N)CC#N)CCCC.
What is the InChIKey of (2E)-2-[(dibutylamino)methylidene]butanedinitrile?
The InChIKey is BXTXLKYEKMYWHG-OUKQBFOZSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-5-9-16(10-6-4-2)12-13(11-15)7-8-14/h12H,3-7,9-10H2,1-2H3/b13-12+.
What are the key properties of (2E)-2-[(dibutylamino)methylidene]butanedinitrile?
(2E)-2-[(dibutylamino)methylidene]butanedinitrile has a molecular weight of 219.33 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(dibutylamino)methylidene]butanedinitrile is sourced from PubChem (CID 22418339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).