N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

C15H22Cl4N2O — CID 17158940

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNC1CN2CCC1CC2.Cl.Cl
InChIInChI=1S/C15H20Cl2N2O.2ClH/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19;;/h6-7,10,14,18H,2-5,8-9H2,1H3;2*1H
InChIKeyUDPUJDKPPUTYPB-UHFFFAOYSA-N
MW388.17 g/mol
LogP4.03
Rot. Bonds4

About N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (PubChem CID 17158940) has the molecular formula C15H22Cl4N2O and a molecular weight of 388.17 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
PubChem CID17158940
Molecular FormulaC15H22Cl4N2O
Molecular Weight388.17 g/mol
Exact Mass386.05
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNC1CN2CCC1CC2.Cl.Cl
InChIInChI=1S/C15H20Cl2N2O.2ClH/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19;;/h6-7,10,14,18H,2-5,8-9H2,1H3;2*1H
InChIKeyUDPUJDKPPUTYPB-UHFFFAOYSA-N
XLogP4.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride (CID 17158940) is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is COc1c(Cl)cc(Cl)cc1CNC1CN2CCC1CC2.Cl.Cl.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
The InChIKey is UDPUJDKPPUTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O.2ClH/c1-20-15-11(6-12(16)7-13(15)17)8-18-14-9-19-4-2-10(14)3-5-19;;/h6-7,10,14,18H,2-5,8-9H2,1H3;2*1H.
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride?
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride has a molecular weight of 388.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride is sourced from PubChem (CID 17158940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).