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

C21H17BrCl3NO2 — CID 66543369

IUPACN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)c(Cl)c2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-16-5-6-18(24)19(25)9-16)17(22)10-21(20)28-12-13-3-2-4-15(23)7-13/h2-10,26H,11-12H2,1H3
InChIKeyPIFYCFLHBNLDPG-UHFFFAOYSA-N
MW501.64 g/mol
LogP7.61
Rot. Bonds7

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

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline (PubChem CID 66543369) has the molecular formula C21H17BrCl3NO2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
PubChem CID66543369
Molecular FormulaC21H17BrCl3NO2
Molecular Weight501.64 g/mol
Exact Mass498.95
IUPAC NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)c(Cl)c2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-16-5-6-18(24)19(25)9-16)17(22)10-21(20)28-12-13-3-2-4-15(23)7-13/h2-10,26H,11-12H2,1H3
InChIKeyPIFYCFLHBNLDPG-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

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66535206
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540195
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66535171

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline?
The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline (CID 66543369) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline is COc1cc(CNc2ccc(Cl)c(Cl)c2)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline?
The InChIKey is PIFYCFLHBNLDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-16-5-6-18(24)19(25)9-16)17(22)10-21(20)28-12-13-3-2-4-15(23)7-13/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline?
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-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-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline is sourced from PubChem (CID 66543369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).