3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C17H26N2O2 — CID 115313891

IUPAC3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(OC)c(C(C)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H26N2O2/c1-12(16-10-15(20-2)6-7-17(16)21-3)19-9-8-13-4-5-14(11-19)18-13/h6-7,10,12-14,18H,4-5,8-9,11H2,1-3H3
InChIKeyBKNIRSGTKUMMGU-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115313891) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115313891
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(OC)c(C(C)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H26N2O2/c1-12(16-10-15(20-2)6-7-17(16)21-3)19-9-8-13-4-5-14(11-19)18-13/h6-7,10,12-14,18H,4-5,8-9,11H2,1-3H3
InChIKeyBKNIRSGTKUMMGU-UHFFFAOYSA-N
XLogP2.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[1-(2,5-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 103975552
1-[1-(2,5-dimethoxyphenyl)ethyl]-3,5-dimethylpiperazine
CID 63863139
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171274106
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286734
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylpiperidin-4-amine
CID 81451585
5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212747
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115313815
3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491116
3-(1-naphthalen-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495302
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-dimethoxyphenyl)ethanone;hydrochloride
CID 119636908

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 115313891) is 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is COc1ccc(OC)c(C(C)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is BKNIRSGTKUMMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(16-10-15(20-2)6-7-17(16)21-3)19-9-8-13-4-5-14(11-19)18-13/h6-7,10,12-14,18H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 290.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115313891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).