3-[1-(3-cyanoanilino)ethyl]benzonitrile

C16H13N3 — CID 43762552

IUPAC3-[1-(3-cyanoanilino)ethyl]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3/c1-12(15-6-2-4-13(8-15)10-17)19-16-7-3-5-14(9-16)11-18/h2-9,12,19H,1H3
InChIKeyLWENEXLAHAPIOM-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.60
Rot. Bonds3

About 3-[1-(3-cyanoanilino)ethyl]benzonitrile

3-[1-(3-cyanoanilino)ethyl]benzonitrile (PubChem CID 43762552) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[1-(3-cyanoanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-cyanoanilino)ethyl]benzonitrile
PubChem CID43762552
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name3-[1-(3-cyanoanilino)ethyl]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3/c1-12(15-6-2-4-13(8-15)10-17)19-16-7-3-5-14(9-16)11-18/h2-9,12,19H,1H3
InChIKeyLWENEXLAHAPIOM-UHFFFAOYSA-N
XLogP3.60
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-cyanoanilino)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
CID 126821703
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanoanilino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(3-cyanoanilino)ethyl]benzonitrile (CID 43762552) is 3-[1-(3-cyanoanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(3-cyanoanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(3-cyanoanilino)ethyl]benzonitrile is CC(Nc1cccc(C#N)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(3-cyanoanilino)ethyl]benzonitrile?
The InChIKey is LWENEXLAHAPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-12(15-6-2-4-13(8-15)10-17)19-16-7-3-5-14(9-16)11-18/h2-9,12,19H,1H3.
What are the key properties of 3-[1-(3-cyanoanilino)ethyl]benzonitrile?
3-[1-(3-cyanoanilino)ethyl]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanoanilino)ethyl]benzonitrile is sourced from PubChem (CID 43762552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).