N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C22H29Cl3N2O2 — CID 17158805

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C22H27ClN2O2.2ClH/c1-26-22-12-17(13-24-20-14-25-10-8-18(20)9-11-25)4-7-21(22)27-15-16-2-5-19(23)6-3-16;;/h2-7,12,18,20,24H,8-11,13-15H2,1H3;2*1H
InChIKeyOGPNMYYUEBKPJD-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.95
Rot. Bonds7

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158805) has the molecular formula C22H29Cl3N2O2 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158805
Molecular FormulaC22H29Cl3N2O2
Molecular Weight459.85 g/mol
Exact Mass458.13
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C22H27ClN2O2.2ClH/c1-26-22-12-17(13-24-20-14-25-10-8-18(20)9-11-25)4-7-21(22)27-15-16-2-5-19(23)6-3-16;;/h2-7,12,18,20,24H,8-11,13-15H2,1H3;2*1H
InChIKeyOGPNMYYUEBKPJD-UHFFFAOYSA-N
XLogP4.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride with MolForge

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Related Compounds

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158925
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17159343
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158901
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
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
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159388
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
CID 112803566
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294378

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158805) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is COc1cc(CNC2CN3CCC2CC3)ccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is OGPNMYYUEBKPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2.2ClH/c1-26-22-12-17(13-24-20-14-25-10-8-18(20)9-11-25)4-7-21(22)27-15-16-2-5-19(23)6-3-16;;/h2-7,12,18,20,24H,8-11,13-15H2,1H3;2*1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 459.85 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).