N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine

C23H22BrClFNO2 — CID 66535982

IUPACN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccccc2F)c1OCc1ccccc1Cl
InChIInChI=1S/C23H22BrClFNO2/c1-28-22-11-10-19(24)18(14-27-13-12-16-6-3-5-9-21(16)26)23(22)29-15-17-7-2-4-8-20(17)25/h2-11,27H,12-15H2,1H3
InChIKeyVCTXXIXMODFXLX-UHFFFAOYSA-N
MW478.79 g/mol
LogP6.16
Rot. Bonds9

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

N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 66535982) has the molecular formula C23H22BrClFNO2 and a molecular weight of 478.79 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID66535982
Molecular FormulaC23H22BrClFNO2
Molecular Weight478.79 g/mol
Exact Mass477.05
IUPAC NameN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccccc2F)c1OCc1ccccc1Cl
InChIInChI=1S/C23H22BrClFNO2/c1-28-22-11-10-19(24)18(14-27-13-12-16-6-3-5-9-21(16)26)23(22)29-15-17-7-2-4-8-20(17)25/h2-11,27H,12-15H2,1H3
InChIKeyVCTXXIXMODFXLX-UHFFFAOYSA-N
XLogP6.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 56.16
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-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536113
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538742
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66535984
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66536038
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443
2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66538456
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536988
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543876

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine (CID 66535982) is N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine is COc1ccc(Br)c(CNCCc2ccccc2F)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is VCTXXIXMODFXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFNO2/c1-28-22-11-10-19(24)18(14-27-13-12-16-6-3-5-9-21(16)26)23(22)29-15-17-7-2-4-8-20(17)25/h2-11,27H,12-15H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 478.79 g/mol, XLogP of 6.16, 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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 66535982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).