N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline

C23H22BrCl2NO2 — CID 66541538

IUPACN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C23H22BrCl2NO2/c1-3-28-22-10-17(13-27-21-9-8-18(25)11-20(21)26)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3
InChIKeyLXWSQOOAFGHJRC-UHFFFAOYSA-N
MW495.24 g/mol
LogP7.65
Rot. Bonds8

About N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline

N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline (PubChem CID 66541538) has the molecular formula C23H22BrCl2NO2 and a molecular weight of 495.24 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
PubChem CID66541538
Molecular FormulaC23H22BrCl2NO2
Molecular Weight495.24 g/mol
Exact Mass493.02
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
SMILESCCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C23H22BrCl2NO2/c1-3-28-22-10-17(13-27-21-9-8-18(25)11-20(21)26)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3
InChIKeyLXWSQOOAFGHJRC-UHFFFAOYSA-N
XLogP7.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
2,4-dichloro-N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542326
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline (CID 66541538) is N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline is CCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline?
The InChIKey is LXWSQOOAFGHJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2NO2/c1-3-28-22-10-17(13-27-21-9-8-18(25)11-20(21)26)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline?
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline has a molecular weight of 495.24 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline is sourced from PubChem (CID 66541538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).