N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline

C23H23BrFNO2 — CID 126117467

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C23H23BrFNO2/c1-3-17-8-5-7-11-21(17)26-14-16-12-19(24)23(22(13-16)27-2)28-15-18-9-4-6-10-20(18)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBWJSEOQYLZHEIT-UHFFFAOYSA-N
MW444.34 g/mol
LogP6.35
Rot. Bonds8

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline (PubChem CID 126117467) has the molecular formula C23H23BrFNO2 and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
PubChem CID126117467
Molecular FormulaC23H23BrFNO2
Molecular Weight444.34 g/mol
Exact Mass443.09
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C23H23BrFNO2/c1-3-17-8-5-7-11-21(17)26-14-16-12-19(24)23(22(13-16)27-2)28-15-18-9-4-6-10-20(18)25/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBWJSEOQYLZHEIT-UHFFFAOYSA-N
XLogP6.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66527723
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
CID 126122856
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline (CID 126117467) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline is CCc1ccccc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline?
The InChIKey is BWJSEOQYLZHEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO2/c1-3-17-8-5-7-11-21(17)26-14-16-12-19(24)23(22(13-16)27-2)28-15-18-9-4-6-10-20(18)25/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline has a molecular weight of 444.34 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline is sourced from PubChem (CID 126117467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).