N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

C22H22ClFN2O3 — CID 66526025

IUPACN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1cc(CNCCOc2ccccn2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C22H22ClFN2O3/c1-27-20-13-16(14-25-10-11-28-21-8-4-5-9-26-21)12-18(23)22(20)29-15-17-6-2-3-7-19(17)24/h2-9,12-13,25H,10-11,14-15H2,1H3
InChIKeyPZYFITBURFWAGV-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.63
Rot. Bonds10

About N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (PubChem CID 66526025) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
PubChem CID66526025
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1cc(CNCCOc2ccccn2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C22H22ClFN2O3/c1-27-20-13-16(14-25-10-11-28-21-8-4-5-9-26-21)12-18(23)22(20)29-15-17-6-2-3-7-19(17)24/h2-9,12-13,25H,10-11,14-15H2,1H3
InChIKeyPZYFITBURFWAGV-UHFFFAOYSA-N
XLogP4.63
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.63
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-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526310
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526705
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526136
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526346
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526093
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526688

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (CID 66526025) is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The canonical SMILES for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is COc1cc(CNCCOc2ccccn2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The InChIKey is PZYFITBURFWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-27-20-13-16(14-25-10-11-28-21-8-4-5-9-26-21)12-18(23)22(20)29-15-17-6-2-3-7-19(17)24/h2-9,12-13,25H,10-11,14-15H2,1H3.
What are the key properties of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine has a molecular weight of 416.88 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is sourced from PubChem (CID 66526025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).