2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane

C17H20N2 — CID 172815669

IUPAC2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane
SMILESc1ccc2c(CC3CN4CCN3CC4)cccc2c1
InChIInChI=1S/C17H20N2/c1-2-7-17-14(4-1)5-3-6-15(17)12-16-13-18-8-10-19(16)11-9-18/h1-7,16H,8-13H2
InChIKeySTUARPLSOKPUOM-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.38
Rot. Bonds2

About 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane

2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 172815669) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID172815669
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane
SMILESc1ccc2c(CC3CN4CCN3CC4)cccc2c1
InChIInChI=1S/C17H20N2/c1-2-7-17-14(4-1)5-3-6-15(17)12-16-13-18-8-10-19(16)11-9-18/h1-7,16H,8-13H2
InChIKeySTUARPLSOKPUOM-UHFFFAOYSA-N
XLogP2.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
3-(naphthalen-1-ylmethyl)morpholine
CID 66932689
1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
CID 79960184
1-(2-methylsulfonylethyl)-2-(naphthalen-1-ylmethyl)pyrrolidine
CID 48936290
3-(naphthalen-1-ylmethyl)morpholine;hydrochloride
CID 129319991
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 124612350
(2R)-2-(naphthalen-1-ylmethyl)-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 94870483
3-(naphthalen-1-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495523
3-bromo-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 80675511
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
2-(naphthalen-1-ylmethyl)imidazolidin-1-ium chloride
CID 5458689
(3S)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 10680771

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane (CID 172815669) is 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane is c1ccc2c(CC3CN4CCN3CC4)cccc2c1.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is STUARPLSOKPUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-7-17-14(4-1)5-3-6-15(17)12-16-13-18-8-10-19(16)11-9-18/h1-7,16H,8-13H2.
What are the key properties of 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane?
2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 252.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 172815669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).