N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline

C22H18BrCl4NO2 — CID 66542018

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
SMILESCCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl4NO2/c1-2-29-21-5-14(11-28-18-7-16(25)6-17(26)8-18)19(23)10-22(21)30-12-13-3-4-15(24)9-20(13)27/h3-10,28H,2,11-12H2,1H3
InChIKeyAPGPJIAMDOTPHK-UHFFFAOYSA-N
MW550.11 g/mol
LogP8.65
Rot. Bonds8

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline (PubChem CID 66542018) has the molecular formula C22H18BrCl4NO2 and a molecular weight of 550.11 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
PubChem CID66542018
Molecular FormulaC22H18BrCl4NO2
Molecular Weight550.11 g/mol
Exact Mass546.93
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
SMILESCCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18BrCl4NO2/c1-2-29-21-5-14(11-28-18-7-16(25)6-17(26)8-18)19(23)10-22(21)30-12-13-3-4-15(24)9-20(13)27/h3-10,28H,2,11-12H2,1H3
InChIKeyAPGPJIAMDOTPHK-UHFFFAOYSA-N
XLogP8.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544585
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
CID 66541538
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
CID 66544745
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 66541744

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline (CID 66542018) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline is CCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline?
The InChIKey is APGPJIAMDOTPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl4NO2/c1-2-29-21-5-14(11-28-18-7-16(25)6-17(26)8-18)19(23)10-22(21)30-12-13-3-4-15(24)9-20(13)27/h3-10,28H,2,11-12H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline has a molecular weight of 550.11 g/mol, XLogP of 8.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline is sourced from PubChem (CID 66542018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).