5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile

C16H12BrN3 — CID 82707931

IUPAC5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
SMILESN#CCC(Nc1ccc(Br)cc1C#N)c1ccccc1
InChIInChI=1S/C16H12BrN3/c17-14-6-7-15(13(10-14)11-19)20-16(8-9-18)12-4-2-1-3-5-12/h1-7,10,16,20H,8H2
InChIKeyXPVXUEYTKMHZKT-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.39
Rot. Bonds4

About 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile

5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile (PubChem CID 82707931) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
PubChem CID82707931
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile
SMILESN#CCC(Nc1ccc(Br)cc1C#N)c1ccccc1
InChIInChI=1S/C16H12BrN3/c17-14-6-7-15(13(10-14)11-19)20-16(8-9-18)12-4-2-1-3-5-12/h1-7,10,16,20H,8H2
InChIKeyXPVXUEYTKMHZKT-UHFFFAOYSA-N
XLogP4.39
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(1-phenylbutylamino)benzonitrile
CID 82708742
3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
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5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227
5-bromo-2-(2-phenylsulfanylethylamino)benzonitrile
CID 82708092
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile (CID 82707931) is 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile is N#CCC(Nc1ccc(Br)cc1C#N)c1ccccc1.
What is the InChIKey of 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile?
The InChIKey is XPVXUEYTKMHZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c17-14-6-7-15(13(10-14)11-19)20-16(8-9-18)12-4-2-1-3-5-12/h1-7,10,16,20H,8H2.
What are the key properties of 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile?
5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile has a molecular weight of 326.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-cyano-1-phenylethyl)amino]benzonitrile is sourced from PubChem (CID 82707931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).