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

C23H21BrCl2FNO2 — CID 66535931

IUPACN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21BrCl2FNO2/c1-29-22-9-8-20(24)19(23(22)30-14-15-2-6-18(27)7-3-15)13-28-11-10-16-4-5-17(25)12-21(16)26/h2-9,12,28H,10-11,13-14H2,1H3
InChIKeyWEAOOSLEPTVLAN-UHFFFAOYSA-N
MW513.23 g/mol
LogP6.81
Rot. Bonds9

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

N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 66535931) has the molecular formula C23H21BrCl2FNO2 and a molecular weight of 513.23 g/mol. Its IUPAC name is N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID66535931
Molecular FormulaC23H21BrCl2FNO2
Molecular Weight513.23 g/mol
Exact Mass511.01
IUPAC NameN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21BrCl2FNO2/c1-29-22-9-8-20(24)19(23(22)30-14-15-2-6-18(27)7-3-15)13-28-11-10-16-4-5-17(25)12-21(16)26/h2-9,12,28H,10-11,13-14H2,1H3
InChIKeyWEAOOSLEPTVLAN-UHFFFAOYSA-N
XLogP6.81
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 ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536420
2-(2,4-dichlorophenyl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209623
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209705
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66536874
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536052
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66535915
2-(2,4-dichlorophenyl)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine;hydrochloride
CID 17209736
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 66535931) is N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is COc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is WEAOOSLEPTVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2FNO2/c1-29-22-9-8-20(24)19(23(22)30-14-15-2-6-18(27)7-3-15)13-28-11-10-16-4-5-17(25)12-21(16)26/h2-9,12,28H,10-11,13-14H2,1H3.
What are the key properties of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 513.23 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 66535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).