2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile

C16H12N4 — CID 17383264

IUPAC2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C16H12N4/c17-10-15(11-18)12-20-16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,12,20H,9H2
InChIKeyOTRSDEBQRRXUGP-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.02
Rot. Bonds4

About 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile

2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile (PubChem CID 17383264) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
PubChem CID17383264
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C16H12N4/c17-10-15(11-18)12-20-16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,12,20H,9H2
InChIKeyOTRSDEBQRRXUGP-UHFFFAOYSA-N
XLogP3.02
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542036
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
CID 168542154
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-[[4-(pyridin-4-ylmethyl)phenyl]methyl]pyridine
CID 20646252
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
CID 168543950
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
CID 167991088
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[(4-pyridin-2-ylanilino)methylidene]propanedinitrile
CID 168541859

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile (CID 17383264) is 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile?
The InChIKey is OTRSDEBQRRXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-15(11-18)12-20-16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,12,20H,9H2.
What are the key properties of 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile?
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile has a molecular weight of 260.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 17383264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).