N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline

C24H25BrClNO2 — CID 126128844

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
SMILESCCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H25BrClNO2/c1-3-17-8-10-21(11-9-17)27-15-19-13-22(25)24(23(14-19)28-4-2)29-16-18-6-5-7-20(26)12-18/h5-14,27H,3-4,15-16H2,1-2H3
InChIKeyZGRIRIDDIAJUHU-UHFFFAOYSA-N
MW474.83 g/mol
LogP7.25
Rot. Bonds9

About N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline (PubChem CID 126128844) has the molecular formula C24H25BrClNO2 and a molecular weight of 474.83 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
PubChem CID126128844
Molecular FormulaC24H25BrClNO2
Molecular Weight474.83 g/mol
Exact Mass473.08
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
SMILESCCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H25BrClNO2/c1-3-17-8-10-21(11-9-17)27-15-19-13-22(25)24(23(14-19)28-4-2)29-16-18-6-5-7-20(26)12-18/h5-14,27H,3-4,15-16H2,1-2H3
InChIKeyZGRIRIDDIAJUHU-UHFFFAOYSA-N
XLogP7.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
CID 126120288
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121126
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126119435
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline (CID 126128844) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline is CCOc1cc(CNc2ccc(CC)cc2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline?
The InChIKey is ZGRIRIDDIAJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClNO2/c1-3-17-8-10-21(11-9-17)27-15-19-13-22(25)24(23(14-19)28-4-2)29-16-18-6-5-7-20(26)12-18/h5-14,27H,3-4,15-16H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline has a molecular weight of 474.83 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline is sourced from PubChem (CID 126128844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).