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

C21H16BrCl4NO2 — CID 66543288

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16BrCl4NO2/c1-28-20-7-13(10-27-19-8-14(23)3-5-17(19)25)15(22)9-21(20)29-11-12-2-4-16(24)18(26)6-12/h2-9,27H,10-11H2,1H3
InChIKeyCREPMRWCPJCILS-UHFFFAOYSA-N
MW536.08 g/mol
LogP8.26
Rot. Bonds7

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

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline (PubChem CID 66543288) has the molecular formula C21H16BrCl4NO2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
PubChem CID66543288
Molecular FormulaC21H16BrCl4NO2
Molecular Weight536.08 g/mol
Exact Mass532.91
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H16BrCl4NO2/c1-28-20-7-13(10-27-19-8-14(23)3-5-17(19)25)15(22)9-21(20)29-11-12-2-4-16(24)18(26)6-12/h2-9,27H,10-11H2,1H3
InChIKeyCREPMRWCPJCILS-UHFFFAOYSA-N
XLogP8.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535220
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline (CID 66543288) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline is COc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline?
The InChIKey is CREPMRWCPJCILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl4NO2/c1-28-20-7-13(10-27-19-8-14(23)3-5-17(19)25)15(22)9-21(20)29-11-12-2-4-16(24)18(26)6-12/h2-9,27H,10-11H2,1H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline has a molecular weight of 536.08 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline is sourced from PubChem (CID 66543288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).