4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile

C15H12BrClN2 — CID 43348025

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

About 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile

4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile (PubChem CID 43348025) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
PubChem CID43348025
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN2/c1-10(11-2-5-13(16)6-3-11)19-14-7-4-12(9-18)15(17)8-14/h2-8,10,19H,1H3
InChIKeyUNTHKTLVAHQDAJ-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

Analyze 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile 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

2-chloro-4-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]benzonitrile
CID 43347921
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile (CID 43348025) is 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile?
The InChIKey is UNTHKTLVAHQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10(11-2-5-13(16)6-3-11)19-14-7-4-12(9-18)15(17)8-14/h2-8,10,19H,1H3.
What are the key properties of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile?
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile 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-bromophenyl)ethylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 43348025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).