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

C22H22BrFN2O2 — CID 979736

IUPACN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H22BrFN2O2/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
InChIKeyKGEZINBWNGJLSR-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.25
Rot. Bonds9

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

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine (PubChem CID 979736) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
PubChem CID979736
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H22BrFN2O2/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
InChIKeyKGEZINBWNGJLSR-UHFFFAOYSA-N
XLogP5.25
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanol
CID 666571
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2949886
{5-Bromo-2-[(2-fluorobenzyl)oxy]benzyl}(3-pyridinylmethyl)amine hydrochloride
CID 2951238
(4-Allyloxy-3-ethoxy-benzyl)-pyridin-3-ylmethyl-amine
CID 2959099
{5-Bromo-2-[(4-fluorobenzyl)oxy]benzyl}(4-pyridinylmethyl)amine hydrochloride
CID 2967412
2-(2-Bromo-6-ethoxy-4-{[(pyridin-3-ylmethyl)-amino]-methyl}-phenoxy)-acetamide
CID 2974018
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 2979789
[4-(4-Chloro-benzyloxy)-3-methoxy-benzyl]-pyridin-4-ylmethyl-amine
CID 3162171
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 16192635
1-(3-methoxy-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 16192972
[4-(4-Chloro-benzyloxy)-3-ethoxy-benzyl]-pyridin-4-ylmethyl-amine
CID 4718393
({4-[(2-Fluorophenyl)methoxy]-3-methoxyphenyl}methyl)[(pyridin-2-yl)methyl]amine
CID 4720348

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine (CID 979736) is N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine is CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is KGEZINBWNGJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2/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.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine?
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 445.33 g/mol, XLogP of 5.25, 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 is sourced from PubChem (CID 979736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).