N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

C22H22BrFN2O3 — CID 66535800

IUPACN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O3/c1-27-20-10-9-19(23)18(14-25-12-13-28-21-4-2-3-11-26-21)22(20)29-15-16-5-7-17(24)8-6-16/h2-11,25H,12-15H2,1H3
InChIKeyFYUYMRLFGRROTN-UHFFFAOYSA-N
MW461.33 g/mol
LogP4.74
Rot. Bonds10

About N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (PubChem CID 66535800) has the molecular formula C22H22BrFN2O3 and a molecular weight of 461.33 g/mol. Its IUPAC name is N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
PubChem CID66535800
Molecular FormulaC22H22BrFN2O3
Molecular Weight461.33 g/mol
Exact Mass460.08
IUPAC NameN-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O3/c1-27-20-10-9-19(23)18(14-25-12-13-28-21-4-2-3-11-26-21)22(20)29-15-16-5-7-17(24)8-6-16/h2-11,25H,12-15H2,1H3
InChIKeyFYUYMRLFGRROTN-UHFFFAOYSA-N
XLogP4.74
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66536702
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66535984
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
5-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol
CID 66535944
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535859
N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 66538563
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526323
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine
CID 66538540
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526459
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535931
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66534504

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The IUPAC name of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (CID 66535800) is N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.
What is the SMILES notation for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The canonical SMILES for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is COc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The InChIKey is FYUYMRLFGRROTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O3/c1-27-20-10-9-19(23)18(14-25-12-13-28-21-4-2-3-11-26-21)22(20)29-15-16-5-7-17(24)8-6-16/h2-11,25H,12-15H2,1H3.
What are the key properties of N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine has a molecular weight of 461.33 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is sourced from PubChem (CID 66535800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).