4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol

C21H17BrCl3NO3 — CID 66545053

IUPAC4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO3/c1-28-19-6-13(10-26-14-7-17(24)21(27)18(25)8-14)15(22)9-20(19)29-11-12-4-2-3-5-16(12)23/h2-9,26-27H,10-11H2,1H3
InChIKeyXOTMAVNLSQRSIS-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.31
Rot. Bonds7

About 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol (PubChem CID 66545053) has the molecular formula C21H17BrCl3NO3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
PubChem CID66545053
Molecular FormulaC21H17BrCl3NO3
Molecular Weight517.63 g/mol
Exact Mass514.95
IUPAC Name4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C21H17BrCl3NO3/c1-28-19-6-13(10-26-14-7-17(24)21(27)18(25)8-14)15(22)9-20(19)29-11-12-4-2-3-5-16(12)23/h2-9,26-27H,10-11H2,1H3
InChIKeyXOTMAVNLSQRSIS-UHFFFAOYSA-N
XLogP7.31
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818
4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545022
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The IUPAC name of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol (CID 66545053) is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol.
What is the SMILES notation for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The canonical SMILES for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol is COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The InChIKey is XOTMAVNLSQRSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3NO3/c1-28-19-6-13(10-26-14-7-17(24)21(27)18(25)8-14)15(22)9-20(19)29-11-12-4-2-3-5-16(12)23/h2-9,26-27H,10-11H2,1H3.
What are the key properties of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol has a molecular weight of 517.63 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol is sourced from PubChem (CID 66545053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).