N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2O2 — CID 43121578

IUPACN-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(NC2CN3CCC2CC3)cc(OC)c1
InChIInChI=1S/C15H22N2O2/c1-18-13-7-12(8-14(9-13)19-2)16-15-10-17-5-3-11(15)4-6-17/h7-9,11,15-16H,3-6,10H2,1-2H3
InChIKeyXHACSKGTCCQDJS-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.21
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43121578) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43121578
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1cc(NC2CN3CCC2CC3)cc(OC)c1
InChIInChI=1S/C15H22N2O2/c1-18-13-7-12(8-14(9-13)19-2)16-15-10-17-5-3-11(15)4-6-17/h7-9,11,15-16H,3-6,10H2,1-2H3
InChIKeyXHACSKGTCCQDJS-UHFFFAOYSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43121578) is N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is COc1cc(NC2CN3CCC2CC3)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XHACSKGTCCQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-18-13-7-12(8-14(9-13)19-2)16-15-10-17-5-3-11(15)4-6-17/h7-9,11,15-16H,3-6,10H2,1-2H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 262.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43121578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).