4-[1-(4-cyanoanilino)ethyl]benzonitrile

C16H13N3 — CID 43195294

IUPAC4-[1-(4-cyanoanilino)ethyl]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3/c1-12(15-6-2-13(10-17)3-7-15)19-16-8-4-14(11-18)5-9-16/h2-9,12,19H,1H3
InChIKeyXZJHNBMPPXVDTB-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.60
Rot. Bonds3

About 4-[1-(4-cyanoanilino)ethyl]benzonitrile

4-[1-(4-cyanoanilino)ethyl]benzonitrile (PubChem CID 43195294) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[1-(4-cyanoanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanoanilino)ethyl]benzonitrile
PubChem CID43195294
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name4-[1-(4-cyanoanilino)ethyl]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3/c1-12(15-6-2-13(10-17)3-7-15)19-16-8-4-14(11-18)5-9-16/h2-9,12,19H,1H3
InChIKeyXZJHNBMPPXVDTB-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

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Related Compounds

4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
4-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43690575
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
4-[1-[(6-tert-butylsulfonyl-3-pyridinyl)amino]ethyl]benzonitrile
CID 133373799
4-[1-[(1-ethyl-6-oxo-3-pyridinyl)amino]ethyl]benzonitrile
CID 60942779
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanoanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanoanilino)ethyl]benzonitrile (CID 43195294) is 4-[1-(4-cyanoanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanoanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanoanilino)ethyl]benzonitrile is CC(Nc1ccc(C#N)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-cyanoanilino)ethyl]benzonitrile?
The InChIKey is XZJHNBMPPXVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-12(15-6-2-13(10-17)3-7-15)19-16-8-4-14(11-18)5-9-16/h2-9,12,19H,1H3.
What are the key properties of 4-[1-(4-cyanoanilino)ethyl]benzonitrile?
4-[1-(4-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 4-[1-(4-cyanoanilino)ethyl]benzonitrile is sourced from PubChem (CID 43195294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).