N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C22H28Cl4N2O2 — CID 17158951

IUPACN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(Cl)cccc1Cl.Cl.Cl
InChIInChI=1S/C22H26Cl2N2O2.2ClH/c1-27-22-11-15(12-25-20-13-26-9-7-16(20)8-10-26)5-6-21(22)28-14-17-18(23)3-2-4-19(17)24;;/h2-6,11,16,20,25H,7-10,12-14H2,1H3;2*1H
InChIKeyQEDQJKXECLWFAT-UHFFFAOYSA-N
MW494.29 g/mol
LogP5.61
Rot. Bonds7

About N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158951) has the molecular formula C22H28Cl4N2O2 and a molecular weight of 494.29 g/mol. Its IUPAC name is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158951
Molecular FormulaC22H28Cl4N2O2
Molecular Weight494.29 g/mol
Exact Mass492.09
IUPAC NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(Cl)cccc1Cl.Cl.Cl
InChIInChI=1S/C22H26Cl2N2O2.2ClH/c1-27-22-11-15(12-25-20-13-26-9-7-16(20)8-10-26)5-6-21(22)28-14-17-18(23)3-2-4-19(17)24;;/h2-6,11,16,20,25H,7-10,12-14H2,1H3;2*1H
InChIKeyQEDQJKXECLWFAT-UHFFFAOYSA-N
XLogP5.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.29
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17159343
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 1273419
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158925
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159368
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158898

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158951) is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(Cl)cccc1Cl.Cl.Cl.
What is the InChIKey of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is QEDQJKXECLWFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2.2ClH/c1-27-22-11-15(12-25-20-13-26-9-7-16(20)8-10-26)5-6-21(22)28-14-17-18(23)3-2-4-19(17)24;;/h2-6,11,16,20,25H,7-10,12-14H2,1H3;2*1H.
What are the key properties of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 494.29 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).