4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline

C21H18Cl3NO2 — CID 66539636

IUPAC4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO2/c1-26-20-10-15(12-25-18-8-6-17(23)7-9-18)19(24)11-21(20)27-13-14-2-4-16(22)5-3-14/h2-11,25H,12-13H2,1H3
InChIKeyJAUVZLHXTMKWOM-UHFFFAOYSA-N
MW422.74 g/mol
LogP6.85
Rot. Bonds7

About 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline

4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline (PubChem CID 66539636) has the molecular formula C21H18Cl3NO2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
PubChem CID66539636
Molecular FormulaC21H18Cl3NO2
Molecular Weight422.74 g/mol
Exact Mass421.04
IUPAC Name4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO2/c1-26-20-10-15(12-25-18-8-6-17(23)7-9-18)19(24)11-21(20)27-13-14-2-4-16(22)5-3-14/h2-11,25H,12-13H2,1H3
InChIKeyJAUVZLHXTMKWOM-UHFFFAOYSA-N
XLogP6.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66529157
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
3-chloro-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 66540125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline (CID 66539636) is 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline is COc1cc(CNc2ccc(Cl)cc2)c(Cl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
The InChIKey is JAUVZLHXTMKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO2/c1-26-20-10-15(12-25-18-8-6-17(23)7-9-18)19(24)11-21(20)27-13-14-2-4-16(22)5-3-14/h2-11,25H,12-13H2,1H3.
What are the key properties of 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline?
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline has a molecular weight of 422.74 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 66539636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).