2-[(N-benzylanilino)methylidene]propanedinitrile

C17H13N3 — CID 21489632

IUPAC2-[(N-benzylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N3/c18-11-16(12-19)14-20(17-9-5-2-6-10-17)13-15-7-3-1-4-8-15/h1-10,14H,13H2
InChIKeyXQKOTUDUHFDAIL-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.62
Rot. Bonds4

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

2-[(N-benzylanilino)methylidene]propanedinitrile (PubChem CID 21489632) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(N-benzylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(N-benzylanilino)methylidene]propanedinitrile
PubChem CID21489632
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name2-[(N-benzylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H13N3/c18-11-16(12-19)14-20(17-9-5-2-6-10-17)13-15-7-3-1-4-8-15/h1-10,14H,13H2
InChIKeyXQKOTUDUHFDAIL-UHFFFAOYSA-N
XLogP3.62
TPSA50.82 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857183
(Z)-3-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
CID 101027024
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853453
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971

Frequently Asked Questions

What is the IUPAC name of 2-[(N-benzylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(N-benzylanilino)methylidene]propanedinitrile (CID 21489632) is 2-[(N-benzylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(N-benzylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(N-benzylanilino)methylidene]propanedinitrile is N#CC(C#N)=CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(N-benzylanilino)methylidene]propanedinitrile?
The InChIKey is XQKOTUDUHFDAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-11-16(12-19)14-20(17-9-5-2-6-10-17)13-15-7-3-1-4-8-15/h1-10,14H,13H2.
What are the key properties of 2-[(N-benzylanilino)methylidene]propanedinitrile?
2-[(N-benzylanilino)methylidene]propanedinitrile has a molecular weight of 259.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-benzylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 21489632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).