N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine

C23H21BrCl3NO2 — CID 66533313

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccccc2Cl)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21BrCl3NO2/c1-2-29-22-10-16(13-28-12-15-6-3-4-7-19(15)25)18(24)11-23(22)30-14-17-20(26)8-5-9-21(17)27/h3-11,28H,2,12-14H2,1H3
InChIKeyDNZIQXHXLZVANY-UHFFFAOYSA-N
MW529.69 g/mol
LogP7.68
Rot. Bonds9

About N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine (PubChem CID 66533313) has the molecular formula C23H21BrCl3NO2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
PubChem CID66533313
Molecular FormulaC23H21BrCl3NO2
Molecular Weight529.69 g/mol
Exact Mass526.98
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccccc2Cl)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H21BrCl3NO2/c1-2-29-22-10-16(13-28-12-15-6-3-4-7-19(15)25)18(24)11-23(22)30-14-17-20(26)8-5-9-21(17)27/h3-11,28H,2,12-14H2,1H3
InChIKeyDNZIQXHXLZVANY-UHFFFAOYSA-N
XLogP7.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 66533276
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533109
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
CID 66533707
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine (CID 66533313) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine is CCOc1cc(CNCc2ccccc2Cl)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine?
The InChIKey is DNZIQXHXLZVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl3NO2/c1-2-29-22-10-16(13-28-12-15-6-3-4-7-19(15)25)18(24)11-23(22)30-14-17-20(26)8-5-9-21(17)27/h3-11,28H,2,12-14H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine has a molecular weight of 529.69 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine is sourced from PubChem (CID 66533313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).