N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

C21H17Br2Cl2NO2 — CID 126116346

IUPACN-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
InChIInChI=1S/C21H17Br2Cl2NO2/c1-27-17-6-4-16(5-7-17)26-11-13-8-18(22)21(19(23)9-13)28-12-14-2-3-15(24)10-20(14)25/h2-10,26H,11-12H2,1H3
InChIKeyPQOZAIINRLHSTI-UHFFFAOYSA-N
MW546.09 g/mol
LogP7.72
Rot. Bonds7

About N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (PubChem CID 126116346) has the molecular formula C21H17Br2Cl2NO2 and a molecular weight of 546.09 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
PubChem CID126116346
Molecular FormulaC21H17Br2Cl2NO2
Molecular Weight546.09 g/mol
Exact Mass542.90
IUPAC NameN-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
InChIInChI=1S/C21H17Br2Cl2NO2/c1-27-17-6-4-16(5-7-17)26-11-13-8-18(22)21(19(23)9-13)28-12-14-2-3-15(24)10-20(14)25/h2-10,26H,11-12H2,1H3
InChIKeyPQOZAIINRLHSTI-UHFFFAOYSA-N
XLogP7.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
4-chloro-N-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 126183262
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126116306
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126118933
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (CID 126116346) is N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1.
What is the InChIKey of N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The InChIKey is PQOZAIINRLHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2Cl2NO2/c1-27-17-6-4-16(5-7-17)26-11-13-8-18(22)21(19(23)9-13)28-12-14-2-3-15(24)10-20(14)25/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline has a molecular weight of 546.09 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 126116346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).