2-[(3-benzylanilino)methylidene]propanedinitrile

C17H13N3 — CID 168541815

IUPAC2-[(3-benzylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C17H13N3/c18-11-16(12-19)13-20-17-8-4-7-15(10-17)9-14-5-2-1-3-6-14/h1-8,10,13,20H,9H2
InChIKeyYVUCFNAZAFVYOO-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3-benzylanilino)methylidene]propanedinitrile

2-[(3-benzylanilino)methylidene]propanedinitrile (PubChem CID 168541815) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(3-benzylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-benzylanilino)methylidene]propanedinitrile
PubChem CID168541815
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name2-[(3-benzylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C17H13N3/c18-11-16(12-19)13-20-17-8-4-7-15(10-17)9-14-5-2-1-3-6-14/h1-8,10,13,20H,9H2
InChIKeyYVUCFNAZAFVYOO-UHFFFAOYSA-N
XLogP3.62
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
2-[[3-(4-phenyl-1,3-thiazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544214
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
CID 168542139
3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
4-(2,2-dicyanoethenylamino)-N-(2-phenylethyl)benzamide
CID 47609958
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543527
N-(3-benzylphenyl)propanamide
CID 70797974

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-benzylanilino)methylidene]propanedinitrile (CID 168541815) is 2-[(3-benzylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-benzylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-benzylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 2-[(3-benzylanilino)methylidene]propanedinitrile?
The InChIKey is YVUCFNAZAFVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-11-16(12-19)13-20-17-8-4-7-15(10-17)9-14-5-2-1-3-6-14/h1-8,10,13,20H,9H2.
What are the key properties of 2-[(3-benzylanilino)methylidene]propanedinitrile?
2-[(3-benzylanilino)methylidene]propanedinitrile has a molecular weight of 259.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).