N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C23H31Cl3N2O2 — CID 17158898

IUPACN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H29ClN2O2.2ClH/c1-2-27-22-13-18(14-25-21-15-26-10-8-19(21)9-11-26)12-20(24)23(22)28-16-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,25H,2,8-11,14-16H2,1H3;2*1H
InChIKeyMVBAQSHFHUOSBA-UHFFFAOYSA-N
MW473.87 g/mol
LogP5.35
Rot. Bonds8

About N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158898) has the molecular formula C23H31Cl3N2O2 and a molecular weight of 473.87 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158898
Molecular FormulaC23H31Cl3N2O2
Molecular Weight473.87 g/mol
Exact Mass472.15
IUPAC NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C23H29ClN2O2.2ClH/c1-2-27-22-13-18(14-25-21-15-26-10-8-19(21)9-11-26)12-20(24)23(22)28-16-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,25H,2,8-11,14-16H2,1H3;2*1H
InChIKeyMVBAQSHFHUOSBA-UHFFFAOYSA-N
XLogP5.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.87
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride with MolForge

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158901
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
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]cyclooctanamine;hydrochloride
CID 17331560

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158898) is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is CCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is MVBAQSHFHUOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2.2ClH/c1-2-27-22-13-18(14-25-21-15-26-10-8-19(21)9-11-26)12-20(24)23(22)28-16-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,25H,2,8-11,14-16H2,1H3;2*1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 473.87 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).