4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol

C21H18BrCl2NO3 — CID 2200346

IUPAC4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
SMILESCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18BrCl2NO3/c1-27-20-9-13(11-25-16-4-6-17(26)7-5-16)8-18(22)21(20)28-12-14-2-3-15(23)10-19(14)24/h2-10,25-26H,11-12H2,1H3
InChIKeyZXEMJXKQPAXZPM-UHFFFAOYSA-N
MW483.19 g/mol
LogP6.66
Rot. Bonds7

About 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol

4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol (PubChem CID 2200346) has the molecular formula C21H18BrCl2NO3 and a molecular weight of 483.19 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol.

Molecular Properties

Compound Name4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
PubChem CID2200346
Molecular FormulaC21H18BrCl2NO3
Molecular Weight483.19 g/mol
Exact Mass480.98
IUPAC Name4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
SMILESCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18BrCl2NO3/c1-27-20-9-13(11-25-16-4-6-17(26)7-5-16)8-18(22)21(20)28-12-14-2-3-15(23)10-19(14)24/h2-10,25-26H,11-12H2,1H3
InChIKeyZXEMJXKQPAXZPM-UHFFFAOYSA-N
XLogP6.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126116346
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291556
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
4-chloro-N-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 126183262
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The IUPAC name of 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol (CID 2200346) is 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol.
What is the SMILES notation for 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The canonical SMILES for 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol is COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
The InChIKey is ZXEMJXKQPAXZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2NO3/c1-27-20-9-13(11-25-16-4-6-17(26)7-5-16)8-18(22)21(20)28-12-14-2-3-15(23)10-19(14)24/h2-10,25-26H,11-12H2,1H3.
What are the key properties of 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol?
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol has a molecular weight of 483.19 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol is sourced from PubChem (CID 2200346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).