N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline

C22H21BrFNO3 — CID 126121041

IUPACN-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)cc1
InChIInChI=1S/C22H21BrFNO3/c1-26-19-8-6-18(7-9-19)25-13-16-11-20(23)22(21(12-16)27-2)28-14-15-4-3-5-17(24)10-15/h3-12,25H,13-14H2,1-2H3
InChIKeyIFPVSOBWLSUMEI-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.80
Rot. Bonds8

About N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline

N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline (PubChem CID 126121041) has the molecular formula C22H21BrFNO3 and a molecular weight of 446.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
PubChem CID126121041
Molecular FormulaC22H21BrFNO3
Molecular Weight446.32 g/mol
Exact Mass445.07
IUPAC NameN-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)cc1
InChIInChI=1S/C22H21BrFNO3/c1-26-19-8-6-18(7-9-19)25-13-16-11-20(23)22(21(12-16)27-2)28-14-15-4-3-5-17(24)10-15/h3-12,25H,13-14H2,1-2H3
InChIKeyIFPVSOBWLSUMEI-UHFFFAOYSA-N
XLogP5.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126181103

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline (CID 126121041) is N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)cc1.
What is the InChIKey of N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
The InChIKey is IFPVSOBWLSUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO3/c1-26-19-8-6-18(7-9-19)25-13-16-11-20(23)22(21(12-16)27-2)28-14-15-4-3-5-17(24)10-15/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline?
N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline has a molecular weight of 446.32 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 126121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).