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

C21H17BrCl3NO2 — CID 66544818

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-6-14(11-26-17-8-15(23)7-16(24)9-17)18(22)10-21(20)28-12-13-4-2-3-5-19(13)25/h2-10,26H,11-12H2,1H3
InChIKeyWHBDTNDAXIZGQB-UHFFFAOYSA-N
MW501.64 g/mol
LogP7.61
Rot. Bonds7

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

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline (PubChem CID 66544818) has the molecular formula C21H17BrCl3NO2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
PubChem CID66544818
Molecular FormulaC21H17BrCl3NO2
Molecular Weight501.64 g/mol
Exact Mass498.95
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-6-14(11-26-17-8-15(23)7-16(24)9-17)18(22)10-21(20)28-12-13-4-2-3-5-19(13)25/h2-10,26H,11-12H2,1H3
InChIKeyWHBDTNDAXIZGQB-UHFFFAOYSA-N
XLogP7.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline (CID 66544818) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline is COc1cc(CNc2cc(Cl)cc(Cl)c2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline?
The InChIKey is WHBDTNDAXIZGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3NO2/c1-27-20-6-14(11-26-17-8-15(23)7-16(24)9-17)18(22)10-21(20)28-12-13-4-2-3-5-19(13)25/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline has a molecular weight of 501.64 g/mol, XLogP of 7.61, 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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline is sourced from PubChem (CID 66544818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).