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

C22H23BrClFN2O2 — CID 11957120

IUPACN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-17(14-26-13-16-7-9-25-10-8-16)11-19(23)22(21)28-15-18-5-3-4-6-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyWECAEWPHRHGLDP-UHFFFAOYSA-N
MW481.79 g/mol
LogP5.67
Rot. Bonds9

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

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (PubChem CID 11957120) has the molecular formula C22H23BrClFN2O2 and a molecular weight of 481.79 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
PubChem CID11957120
Molecular FormulaC22H23BrClFN2O2
Molecular Weight481.79 g/mol
Exact Mass480.06
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-17(14-26-13-16-7-9-25-10-8-16)11-19(23)22(21)28-15-18-5-3-4-6-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyWECAEWPHRHGLDP-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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Related Compounds

CID 24746772
CID 24746772
CID 666571
CID 666571
CID 2949886
CID 2949886
CID 2951238
CID 2951238
CID 2959099
CID 2959099
CID 2967412
CID 2967412
CID 2968869
CID 2968869
CID 2974018
CID 2974018
CID 2974695
CID 2974695
CID 2979789
CID 2979789
CID 3162171
CID 3162171
CID 16192635
CID 16192635

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (CID 11957120) is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The InChIKey is WECAEWPHRHGLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2.ClH/c1-2-27-21-12-17(14-26-13-16-7-9-25-10-8-16)11-19(23)22(21)28-15-18-5-3-4-6-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(2-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-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 11957120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).