N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

C22H30Cl3FN2O3 — CID 17295333

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCCOc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H28ClFN2O3.2ClH/c1-2-28-21-14-18(15-25-7-8-26-9-11-27-12-10-26)13-20(23)22(21)29-16-17-3-5-19(24)6-4-17;;/h3-6,13-14,25H,2,7-12,15-16H2,1H3;2*1H
InChIKeyYNOSYXAWVKKJLA-UHFFFAOYSA-N
MW495.85 g/mol
LogP4.72
Rot. Bonds10

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (PubChem CID 17295333) has the molecular formula C22H30Cl3FN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
PubChem CID17295333
Molecular FormulaC22H30Cl3FN2O3
Molecular Weight495.85 g/mol
Exact Mass494.13
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCCOc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H28ClFN2O3.2ClH/c1-2-28-21-14-18(15-25-7-8-26-9-11-27-12-10-26)13-20(23)22(21)29-16-17-3-5-19(24)6-4-17;;/h3-6,13-14,25H,2,7-12,15-16H2,1H3;2*1H
InChIKeyYNOSYXAWVKKJLA-UHFFFAOYSA-N
XLogP4.72
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.72
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-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295188
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6473298
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722087
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718644
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (CID 17295333) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is CCOc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The InChIKey is YNOSYXAWVKKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3.2ClH/c1-2-28-21-14-18(15-25-7-8-26-9-11-27-12-10-26)13-20(23)22(21)29-16-17-3-5-19(24)6-4-17;;/h3-6,13-14,25H,2,7-12,15-16H2,1H3;2*1H.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride has a molecular weight of 495.85 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is sourced from PubChem (CID 17295333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).