2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline

C21H26BrFN2O2 — CID 90282290

IUPAC2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCc2ccc(OCCC3CCCCN3)c(F)c2)c1
InChIInChI=1S/C21H26BrFN2O2/c1-26-17-6-7-18(22)20(13-17)25-14-15-5-8-21(19(23)12-15)27-11-9-16-4-2-3-10-24-16/h5-8,12-13,16,24-25H,2-4,9-11,14H2,1H3
InChIKeyYWTAHSNNTRHNFC-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.12
Rot. Bonds8

About 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline

2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline (PubChem CID 90282290) has the molecular formula C21H26BrFN2O2 and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline
PubChem CID90282290
Molecular FormulaC21H26BrFN2O2
Molecular Weight437.35 g/mol
Exact Mass436.12
IUPAC Name2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCc2ccc(OCCC3CCCCN3)c(F)c2)c1
InChIInChI=1S/C21H26BrFN2O2/c1-26-17-6-7-18(22)20(13-17)25-14-15-5-8-21(19(23)12-15)27-11-9-16-4-2-3-10-24-16/h5-8,12-13,16,24-25H,2-4,9-11,14H2,1H3
InChIKeyYWTAHSNNTRHNFC-UHFFFAOYSA-N
XLogP5.12
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline?
The IUPAC name of 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline (CID 90282290) is 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline.
What is the SMILES notation for 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline?
The canonical SMILES for 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline is COc1ccc(Br)c(NCc2ccc(OCCC3CCCCN3)c(F)c2)c1.
What is the InChIKey of 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline?
The InChIKey is YWTAHSNNTRHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O2/c1-26-17-6-7-18(22)20(13-17)25-14-15-5-8-21(19(23)12-15)27-11-9-16-4-2-3-10-24-16/h5-8,12-13,16,24-25H,2-4,9-11,14H2,1H3.
What are the key properties of 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline?
2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline has a molecular weight of 437.35 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline is sourced from PubChem (CID 90282290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).