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

C22H23BrClFN2O2 — CID 2967712

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-18(14-26-13-16-7-9-25-10-8-16)11-20(23)22(21)28-15-17-3-5-19(24)6-4-17;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyLLCXYTTZQHHBCI-UHFFFAOYSA-N
MW481.79 g/mol
LogP5.67
Rot. Bonds9

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (PubChem CID 2967712) has the molecular formula C22H23BrClFN2O2 and a molecular weight of 481.79 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
PubChem CID2967712
Molecular FormulaC22H23BrClFN2O2
Molecular Weight481.79 g/mol
Exact Mass480.06
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-18(14-26-13-16-7-9-25-10-8-16)11-20(23)22(21)28-15-17-3-5-19(24)6-4-17;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyLLCXYTTZQHHBCI-UHFFFAOYSA-N
XLogP5.67
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.79
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (CID 2967712) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The InChIKey is LLCXYTTZQHHBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-18(14-26-13-16-7-9-25-10-8-16)11-20(23)22(21)28-15-17-3-5-19(24)6-4-17;/h3-12,26H,2,13-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride has a molecular weight of 481.79 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 2967712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).