N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline

C22H20BrCl2NO2 — CID 126116027

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-6-7-18(25)11-20(14)26-12-16-9-19(23)22(21(10-16)27-2)28-13-15-4-3-5-17(24)8-15/h3-11,26H,12-13H2,1-2H3
InChIKeyJNAKNBBEKHXIIF-UHFFFAOYSA-N
MW481.22 g/mol
LogP7.26
Rot. Bonds7

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

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline (PubChem CID 126116027) has the molecular formula C22H20BrCl2NO2 and a molecular weight of 481.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
PubChem CID126116027
Molecular FormulaC22H20BrCl2NO2
Molecular Weight481.22 g/mol
Exact Mass479.01
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-6-7-18(25)11-20(14)26-12-16-9-19(23)22(21(10-16)27-2)28-13-15-4-3-5-17(24)8-15/h3-11,26H,12-13H2,1-2H3
InChIKeyJNAKNBBEKHXIIF-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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126142554
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline (CID 126116027) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline is COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline?
The InChIKey is JNAKNBBEKHXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2/c1-14-6-7-18(25)11-20(14)26-12-16-9-19(23)22(21(10-16)27-2)28-13-15-4-3-5-17(24)8-15/h3-11,26H,12-13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline 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-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 126116027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).