4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile

C15H12BrClN2 — CID 114901513

IUPAC4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClN2/c16-13-4-3-12(10-18)15(9-13)19-8-7-11-1-5-14(17)6-2-11/h1-6,9,19H,7-8H2
InChIKeyUDWFEZZGNGEDLO-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.63
Rot. Bonds4

About 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile

4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile (PubChem CID 114901513) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
PubChem CID114901513
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCCc1ccc(Cl)cc1
InChIInChI=1S/C15H12BrClN2/c16-13-4-3-12(10-18)15(9-13)19-8-7-11-1-5-14(17)6-2-11/h1-6,9,19H,7-8H2
InChIKeyUDWFEZZGNGEDLO-UHFFFAOYSA-N
XLogP4.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile (CID 114901513) is 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile is N#Cc1ccc(Br)cc1NCCc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile?
The InChIKey is UDWFEZZGNGEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c16-13-4-3-12(10-18)15(9-13)19-8-7-11-1-5-14(17)6-2-11/h1-6,9,19H,7-8H2.
What are the key properties of 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile?
4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile has a molecular weight of 335.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 114901513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).