N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C23H32Cl2N2O2 — CID 17159343

IUPACN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H30N2O2.2ClH/c1-26-23-15-19(16-24-21-17-25-12-9-20(21)10-13-25)7-8-22(23)27-14-11-18-5-3-2-4-6-18;;/h2-8,15,20-21,24H,9-14,16-17H2,1H3;2*1H
InChIKeyHTQTUJHMBGJCMU-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.34
Rot. Bonds8

About N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17159343) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17159343
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC NameN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1cc(CNC2CN3CCC2CC3)ccc1OCCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H30N2O2.2ClH/c1-26-23-15-19(16-24-21-17-25-12-9-20(21)10-13-25)7-8-22(23)27-14-11-18-5-3-2-4-6-18;;/h2-8,15,20-21,24H,9-14,16-17H2,1H3;2*1H
InChIKeyHTQTUJHMBGJCMU-UHFFFAOYSA-N
XLogP4.34
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride with MolForge

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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-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
CID 4724686
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333187
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
cyclohexyl-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]azanium
CID 8637975

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17159343) is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is COc1cc(CNC2CN3CCC2CC3)ccc1OCCc1ccccc1.Cl.Cl.
What is the InChIKey of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is HTQTUJHMBGJCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.2ClH/c1-26-23-15-19(16-24-21-17-25-12-9-20(21)10-13-25)7-8-22(23)27-14-11-18-5-3-2-4-6-18;;/h2-8,15,20-21,24H,9-14,16-17H2,1H3;2*1H.
What are the key properties of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17159343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).