4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline

C15H14Br2ClNO — CID 43774920

IUPAC4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2Cl)cc1Br
InChIInChI=1S/C15H14Br2ClNO/c1-9(10-3-6-15(20-2)12(17)7-10)19-14-5-4-11(16)8-13(14)18/h3-9,19H,1-2H3
InChIKeyHFJFKFJRUKZVCW-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.05
Rot. Bonds4

About 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline

4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline (PubChem CID 43774920) has the molecular formula C15H14Br2ClNO and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
PubChem CID43774920
Molecular FormulaC15H14Br2ClNO
Molecular Weight419.54 g/mol
Exact Mass416.91
IUPAC Name4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2Cl)cc1Br
InChIInChI=1S/C15H14Br2ClNO/c1-9(10-3-6-15(20-2)12(17)7-10)19-14-5-4-11(16)8-13(14)18/h3-9,19H,1-2H3
InChIKeyHFJFKFJRUKZVCW-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
4-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-chloroaniline
CID 43774962
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
5-bromo-2-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 63478614
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-iodo-2-methylaniline
CID 43785212
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline (CID 43774920) is 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline is COc1ccc(C(C)Nc2ccc(Br)cc2Cl)cc1Br.
What is the InChIKey of 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline?
The InChIKey is HFJFKFJRUKZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2ClNO/c1-9(10-3-6-15(20-2)12(17)7-10)19-14-5-4-11(16)8-13(14)18/h3-9,19H,1-2H3.
What are the key properties of 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline?
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline has a molecular weight of 419.54 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroaniline is sourced from PubChem (CID 43774920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).