4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile

C15H12BrClN2 — CID 107618720

IUPAC4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
SMILESCC(Nc1ccc(Br)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12BrClN2/c1-10(12-4-2-11(9-18)3-5-12)19-13-6-7-14(16)15(17)8-13/h2-8,10,19H,1H3
InChIKeyAYSXUSITDYNPCZ-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.15
Rot. Bonds3

About 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile

4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile (PubChem CID 107618720) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
PubChem CID107618720
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
SMILESCC(Nc1ccc(Br)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12BrClN2/c1-10(12-4-2-11(9-18)3-5-12)19-13-6-7-14(16)15(17)8-13/h2-8,10,19H,1H3
InChIKeyAYSXUSITDYNPCZ-UHFFFAOYSA-N
XLogP5.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
CID 78883006
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
CID 102815733
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
4-bromo-3-chloro-N-[1-(2,4-dibromophenyl)ethyl]aniline
CID 107618828

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile (CID 107618720) is 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile is CC(Nc1ccc(Br)c(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile?
The InChIKey is AYSXUSITDYNPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10(12-4-2-11(9-18)3-5-12)19-13-6-7-14(16)15(17)8-13/h2-8,10,19H,1H3.
What are the key properties of 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile?
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile is sourced from PubChem (CID 107618720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).