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

C21H17BrCl3NO2 — CID 66544823

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-19-7-6-15(23)9-18(19)25)16(22)10-21(20)28-12-13-4-2-3-5-17(13)24/h2-10,26H,11-12H2,1H3
InChIKeyIIIBSXRPKCBXCF-UHFFFAOYSA-N
MW501.64 g/mol
LogP7.61
Rot. Bonds7

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

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline (PubChem CID 66544823) 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]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
PubChem CID66544823
Molecular FormulaC21H17BrCl3NO2
Molecular Weight501.64 g/mol
Exact Mass498.95
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
SMILESCOc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-19-7-6-15(23)9-18(19)25)16(22)10-21(20)28-12-13-4-2-3-5-17(13)24/h2-10,26H,11-12H2,1H3
InChIKeyIIIBSXRPKCBXCF-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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
CID 66541538
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
CID 66542996
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
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]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline (CID 66544823) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline is COc1cc(CNc2ccc(Cl)cc2Cl)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline?
The InChIKey is IIIBSXRPKCBXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3NO2/c1-27-20-8-14(11-26-19-7-6-15(23)9-18(19)25)16(22)10-21(20)28-12-13-4-2-3-5-17(13)24/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline is sourced from PubChem (CID 66544823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).