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

C23H22BrCl2NO2 — CID 66533276

IUPACN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
SMILESCCOc1cc(CNCc2ccccc2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22BrCl2NO2/c1-2-28-22-11-17(14-27-13-16-7-4-3-5-8-16)19(24)12-23(22)29-15-18-20(25)9-6-10-21(18)26/h3-12,27H,2,13-15H2,1H3
InChIKeyTVMDBVUBOHAYNB-UHFFFAOYSA-N
MW495.24 g/mol
LogP7.02
Rot. Bonds9

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

N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine (PubChem CID 66533276) has the molecular formula C23H22BrCl2NO2 and a molecular weight of 495.24 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
PubChem CID66533276
Molecular FormulaC23H22BrCl2NO2
Molecular Weight495.24 g/mol
Exact Mass493.02
IUPAC NameN-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
SMILESCCOc1cc(CNCc2ccccc2)c(Br)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H22BrCl2NO2/c1-2-28-22-11-17(14-27-13-16-7-4-3-5-8-16)19(24)12-23(22)29-15-18-20(25)9-6-10-21(18)26/h3-12,27H,2,13-15H2,1H3
InChIKeyTVMDBVUBOHAYNB-UHFFFAOYSA-N
XLogP7.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 57.02
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-(2-chlorophenyl)methanamine
CID 66533313
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66538295
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534839
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533109
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
CID 66533707
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66541050
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine (CID 66533276) is N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine is CCOc1cc(CNCc2ccccc2)c(Br)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine?
The InChIKey is TVMDBVUBOHAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2NO2/c1-2-28-22-11-17(14-27-13-16-7-4-3-5-8-16)19(24)12-23(22)29-15-18-20(25)9-6-10-21(18)26/h3-12,27H,2,13-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine?
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine has a molecular weight of 495.24 g/mol, XLogP of 7.02, 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-phenylmethanamine is sourced from PubChem (CID 66533276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).