N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline

C22H20Cl3NO3 — CID 66540309

IUPACN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Cl)cc1
InChIInChI=1S/C22H20Cl3NO3/c1-27-16-8-6-15(7-9-16)26-12-14-10-21(28-2)22(11-20(14)25)29-13-17-18(23)4-3-5-19(17)24/h3-11,26H,12-13H2,1-2H3
InChIKeyKPCCYNXTQUPGRQ-UHFFFAOYSA-N
MW452.77 g/mol
LogP6.86
Rot. Bonds8

About N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline (PubChem CID 66540309) has the molecular formula C22H20Cl3NO3 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
PubChem CID66540309
Molecular FormulaC22H20Cl3NO3
Molecular Weight452.77 g/mol
Exact Mass451.05
IUPAC NameN-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Cl)cc1
InChIInChI=1S/C22H20Cl3NO3/c1-27-16-8-6-15(7-9-16)26-12-14-10-21(28-2)22(11-20(14)25)29-13-17-18(23)4-3-5-19(17)24/h3-11,26H,12-13H2,1-2H3
InChIKeyKPCCYNXTQUPGRQ-UHFFFAOYSA-N
XLogP6.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
N-[4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66540435
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline (CID 66540309) is N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2cc(OC)c(OCc3c(Cl)cccc3Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The InChIKey is KPCCYNXTQUPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3NO3/c1-27-16-8-6-15(7-9-16)26-12-14-10-21(28-2)22(11-20(14)25)29-13-17-18(23)4-3-5-19(17)24/h3-11,26H,12-13H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline has a molecular weight of 452.77 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 66540309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).