N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline

C21H16BrCl4NO2 — CID 66543977

IUPACN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
SMILESCOc1ccc(Br)c(CNc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16BrCl4NO2/c1-28-20-7-5-16(22)15(10-27-19-6-4-14(24)9-18(19)26)21(20)29-11-12-2-3-13(23)8-17(12)25/h2-9,27H,10-11H2,1H3
InChIKeyBFBDFNPDQDOPMT-UHFFFAOYSA-N
MW536.08 g/mol
LogP8.26
Rot. Bonds7

About N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline

N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline (PubChem CID 66543977) has the molecular formula C21H16BrCl4NO2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
PubChem CID66543977
Molecular FormulaC21H16BrCl4NO2
Molecular Weight536.08 g/mol
Exact Mass532.91
IUPAC NameN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
SMILESCOc1ccc(Br)c(CNc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16BrCl4NO2/c1-28-20-7-5-16(22)15(10-27-19-6-4-14(24)9-18(19)26)21(20)29-11-12-2-3-13(23)8-17(12)25/h2-9,27H,10-11H2,1H3
InChIKeyBFBDFNPDQDOPMT-UHFFFAOYSA-N
XLogP8.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544036
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543876
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544347
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535949
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66535915
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
CID 66543864
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538511
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline?
The IUPAC name of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline (CID 66543977) is N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline?
The canonical SMILES for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline is COc1ccc(Br)c(CNc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline?
The InChIKey is BFBDFNPDQDOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl4NO2/c1-28-20-7-5-16(22)15(10-27-19-6-4-14(24)9-18(19)26)21(20)29-11-12-2-3-13(23)8-17(12)25/h2-9,27H,10-11H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline?
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline has a molecular weight of 536.08 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline is sourced from PubChem (CID 66543977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).