3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

C21H17Cl4NO — CID 126203927

IUPAC3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C21H17Cl4NO/c1-13-2-4-14(5-3-13)12-27-21-19(24)8-15(9-20(21)25)11-26-16-6-7-17(22)18(23)10-16/h2-10,26H,11-12H2,1H3
InChIKeyMLHIEOCEOXVKBB-UHFFFAOYSA-N
MW441.19 g/mol
LogP7.80
Rot. Bonds6

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

3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126203927) has the molecular formula C21H17Cl4NO and a molecular weight of 441.19 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID126203927
Molecular FormulaC21H17Cl4NO
Molecular Weight441.19 g/mol
Exact Mass439.01
IUPAC Name3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C21H17Cl4NO/c1-13-2-4-14(5-3-13)12-27-21-19(24)8-15(9-20(21)25)11-26-16-6-7-17(22)18(23)10-16/h2-10,26H,11-12H2,1H3
InChIKeyMLHIEOCEOXVKBB-UHFFFAOYSA-N
XLogP7.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.19
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126205943
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126204543
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126122230
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057906
3-chloro-N-(3,4-dichlorophenyl)-5-methoxy-4-[(4-methylphenyl)methoxy]benzamide
CID 3447717

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (CID 126203927) is 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is Cc1ccc(COc2c(Cl)cc(CNc3ccc(Cl)c(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is MLHIEOCEOXVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4NO/c1-13-2-4-14(5-3-13)12-27-21-19(24)8-15(9-20(21)25)11-26-16-6-7-17(22)18(23)10-16/h2-10,26H,11-12H2,1H3.
What are the key properties of 3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 441.19 g/mol, XLogP of 7.80, 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-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126203927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).