3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline

C20H14Br3Cl2NO — CID 126209958

IUPAC3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H14Br3Cl2NO/c21-14-3-1-12(2-4-14)11-27-20-13(7-15(22)8-17(20)23)10-26-16-5-6-18(24)19(25)9-16/h1-9,26H,10-11H2
InChIKeyYYHAEFNPVDYZSY-UHFFFAOYSA-N
MW594.96 g/mol
LogP8.47
Rot. Bonds6

About 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline

3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126209958) has the molecular formula C20H14Br3Cl2NO and a molecular weight of 594.96 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126209958
Molecular FormulaC20H14Br3Cl2NO
Molecular Weight594.96 g/mol
Exact Mass590.80
IUPAC Name3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H14Br3Cl2NO/c21-14-3-1-12(2-4-14)11-27-20-13(7-15(22)8-17(20)23)10-26-16-5-6-18(24)19(25)9-16/h1-9,26H,10-11H2
InChIKeyYYHAEFNPVDYZSY-UHFFFAOYSA-N
XLogP8.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.96
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]aniline
CID 126122407
3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126203927
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
5-bromo-2-chloro-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 63477755
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
1,3-dibromo-5-(bromomethyl)-2-[(4-bromophenyl)methoxy]benzene
CID 107745706
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127146
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126118815
2,4,6-tribromo-N-[(3,4-dichlorophenyl)methyl]aniline
CID 63425740
N-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126127942

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline (CID 126209958) is 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline is Clc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is YYHAEFNPVDYZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br3Cl2NO/c21-14-3-1-12(2-4-14)11-27-20-13(7-15(22)8-17(20)23)10-26-16-5-6-18(24)19(25)9-16/h1-9,26H,10-11H2.
What are the key properties of 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 594.96 g/mol, XLogP of 8.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126209958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).