N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline

C21H18BrCl2NO2 — CID 5135171

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C21H18BrCl2NO2/c1-26-20-10-15(12-25-18-7-3-6-17(24)11-18)9-19(22)21(20)27-13-14-4-2-5-16(23)8-14/h2-11,25H,12-13H2,1H3
InChIKeyJEZPNJIVYNKWEF-UHFFFAOYSA-N
MW467.19 g/mol
LogP6.96
Rot. Bonds7

About N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline (PubChem CID 5135171) has the molecular formula C21H18BrCl2NO2 and a molecular weight of 467.19 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
PubChem CID5135171
Molecular FormulaC21H18BrCl2NO2
Molecular Weight467.19 g/mol
Exact Mass464.99
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C21H18BrCl2NO2/c1-26-20-10-15(12-25-18-7-3-6-17(24)11-18)9-19(22)21(20)27-13-14-4-2-5-16(23)8-14/h2-11,25H,12-13H2,1H3
InChIKeyJEZPNJIVYNKWEF-UHFFFAOYSA-N
XLogP6.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.19
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126121041

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline (CID 5135171) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline is COc1cc(CNc2cccc(Cl)c2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline?
The InChIKey is JEZPNJIVYNKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2NO2/c1-26-20-10-15(12-25-18-7-3-6-17(24)11-18)9-19(22)21(20)27-13-14-4-2-5-16(23)8-14/h2-11,25H,12-13H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline has a molecular weight of 467.19 g/mol, XLogP of 6.96, 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]-3-chloroaniline is sourced from PubChem (CID 5135171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).