N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride

C21H21BrClFN2O2 — CID 2966759

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C21H20BrFN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H
InChIKeyLATXOPPVWXDKFZ-UHFFFAOYSA-N
MW467.77 g/mol
LogP5.28
Rot. Bonds8

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (PubChem CID 2966759) has the molecular formula C21H21BrClFN2O2 and a molecular weight of 467.77 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
PubChem CID2966759
Molecular FormulaC21H21BrClFN2O2
Molecular Weight467.77 g/mol
Exact Mass466.05
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C21H20BrFN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H
InChIKeyLATXOPPVWXDKFZ-UHFFFAOYSA-N
XLogP5.28
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (CID 2966759) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The InChIKey is LATXOPPVWXDKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride has a molecular weight of 467.77 g/mol, XLogP of 5.28, 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-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 2966759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).