2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline

C14H12BrCl2N — CID 10783688

IUPAC2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1CCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H12BrCl2N/c15-13-7-11(16)5-3-9(13)1-2-10-4-6-12(17)8-14(10)18/h3-8H,1-2,18H2
InChIKeyIYQVBOWESRAXOB-UHFFFAOYSA-N
MW345.07 g/mol
LogP5.12
Rot. Bonds3

About 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline

2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline (PubChem CID 10783688) has the molecular formula C14H12BrCl2N and a molecular weight of 345.07 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
PubChem CID10783688
Molecular FormulaC14H12BrCl2N
Molecular Weight345.07 g/mol
Exact Mass342.95
IUPAC Name2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1CCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H12BrCl2N/c15-13-7-11(16)5-3-9(13)1-2-10-4-6-12(17)8-14(10)18/h3-8H,1-2,18H2
InChIKeyIYQVBOWESRAXOB-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.07
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
3-(2-bromo-4-chlorophenyl)propanal
CID 117372251
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
(2-bromo-4-chlorophenyl)methanesulfonamide
CID 71683198
5-chloro-2-dodecylaniline
CID 139793979
5-chloro-2-(2-methylprop-2-enyl)aniline
CID 130018936
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
4-[(2-bromo-4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 91597758
1-(2-bromo-4-chlorophenyl)-3-methylbutan-2-amine
CID 115347459
2-bromo-4-chloro-1-(ethylsulfanylmethyl)benzene
CID 117221392
1-(2-amino-4-chlorophenyl)propan-2-one
CID 118813133
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline (CID 10783688) is 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline is Nc1cc(Cl)ccc1CCc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline?
The InChIKey is IYQVBOWESRAXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N/c15-13-7-11(16)5-3-9(13)1-2-10-4-6-12(17)8-14(10)18/h3-8H,1-2,18H2.
What are the key properties of 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline?
2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline has a molecular weight of 345.07 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline is sourced from PubChem (CID 10783688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).