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

C22H20BrCl2NO2 — CID 66544716

IUPACN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-3-5-15(6-4-14)13-28-22-11-18(23)16(9-21(22)27-2)12-26-20-10-17(24)7-8-19(20)25/h3-11,26H,12-13H2,1-2H3
InChIKeyXYKDZPFUEWHOFJ-UHFFFAOYSA-N
MW481.22 g/mol
LogP7.26
Rot. Bonds7

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

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline (PubChem CID 66544716) has the molecular formula C22H20BrCl2NO2 and a molecular weight of 481.22 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
PubChem CID66544716
Molecular FormulaC22H20BrCl2NO2
Molecular Weight481.22 g/mol
Exact Mass479.01
IUPAC NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-3-5-15(6-4-14)13-28-22-11-18(23)16(9-21(22)27-2)12-26-20-10-17(24)7-8-19(20)25/h3-11,26H,12-13H2,1-2H3
InChIKeyXYKDZPFUEWHOFJ-UHFFFAOYSA-N
XLogP7.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.22
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66534386
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
CID 66544594
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline (CID 66544716) is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline is COc1cc(CNc2cc(Cl)ccc2Cl)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The InChIKey is XYKDZPFUEWHOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2/c1-14-3-5-15(6-4-14)13-28-22-11-18(23)16(9-21(22)27-2)12-26-20-10-17(24)7-8-19(20)25/h3-11,26H,12-13H2,1-2H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline has a molecular weight of 481.22 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline is sourced from PubChem (CID 66544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).