N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine

C22H21BrClFN2O2 — CID 66533216

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H21BrClFN2O2/c1-2-28-21-8-17(13-27-12-15-4-3-7-26-11-15)19(23)10-22(21)29-14-16-5-6-18(25)9-20(16)24/h3-11,27H,2,12-14H2,1H3
InChIKeyXUHGQQSOSIRTNX-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.90
Rot. Bonds9

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 66533216) has the molecular formula C22H21BrClFN2O2 and a molecular weight of 479.78 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID66533216
Molecular FormulaC22H21BrClFN2O2
Molecular Weight479.78 g/mol
Exact Mass478.05
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C22H21BrClFN2O2/c1-2-28-21-8-17(13-27-12-15-4-3-7-26-11-15)19(23)10-22(21)29-14-16-5-6-18(25)9-20(16)24/h3-11,27H,2,12-14H2,1H3
InChIKeyXUHGQQSOSIRTNX-UHFFFAOYSA-N
XLogP5.90
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine (CID 66533216) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine is CCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is XUHGQQSOSIRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClFN2O2/c1-2-28-21-8-17(13-27-12-15-4-3-7-26-11-15)19(23)10-22(21)29-14-16-5-6-18(25)9-20(16)24/h3-11,27H,2,12-14H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 479.78 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 66533216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).