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

C23H21BrCl2FNO2 — CID 66532679

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21BrCl2FNO2/c1-2-29-22-9-17(13-28-12-15-3-7-19(27)8-4-15)20(24)11-23(22)30-14-16-5-6-18(25)10-21(16)26/h3-11,28H,2,12-14H2,1H3
InChIKeyNWOSJRDRQYULPY-UHFFFAOYSA-N
MW513.23 g/mol
LogP7.16
Rot. Bonds9

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

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 66532679) has the molecular formula C23H21BrCl2FNO2 and a molecular weight of 513.23 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID66532679
Molecular FormulaC23H21BrCl2FNO2
Molecular Weight513.23 g/mol
Exact Mass511.01
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21BrCl2FNO2/c1-2-29-22-9-17(13-28-12-15-3-7-19(27)8-4-15)20(24)11-23(22)30-14-16-5-6-18(25)10-21(16)26/h3-11,28H,2,12-14H2,1H3
InChIKeyNWOSJRDRQYULPY-UHFFFAOYSA-N
XLogP7.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine with MolForge

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Related Compounds

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534186
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66533189
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine (CID 66532679) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is CCOc1cc(CNCc2ccc(F)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is NWOSJRDRQYULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2FNO2/c1-2-29-22-9-17(13-28-12-15-3-7-19(27)8-4-15)20(24)11-23(22)30-14-16-5-6-18(25)10-21(16)26/h3-11,28H,2,12-14H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 513.23 g/mol, XLogP of 7.16, 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-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 66532679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).