(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol

C11H22N2O — CID 140947004

IUPAC(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
SMILESCCCCC1CN2CCN1CC2CO
InChIInChI=1S/C11H22N2O/c1-2-3-4-10-7-13-6-5-12(10)8-11(13)9-14/h10-11,14H,2-9H2,1H3
InChIKeyJYOOZNACKRWOPR-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.54
Rot. Bonds4

About (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol

(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol (PubChem CID 140947004) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol.

Molecular Properties

Compound Name(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
PubChem CID140947004
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol
SMILESCCCCC1CN2CCN1CC2CO
InChIInChI=1S/C11H22N2O/c1-2-3-4-10-7-13-6-5-12(10)8-11(13)9-14/h10-11,14H,2-9H2,1H3
InChIKeyJYOOZNACKRWOPR-UHFFFAOYSA-N
XLogP0.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pentyl-1,4-diazabicyclo[2.2.2]octane
CID 66810184
(1-dodecylaziridin-2-yl)methanol
CID 87744504
[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]methanol
CID 19899859
[1-butyl-5-(hydroxymethyl)pyrrolidin-2-yl]methanol
CID 119095281
4-methyl-15-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 68994804
[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
CID 134853256
2-(4-butylcyclohexyl)ethanol
CID 15085164
(3R,5R)-1,5-dibutylpyrrolidin-3-ol
CID 99995389
2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 101119479

Frequently Asked Questions

What is the IUPAC name of (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The IUPAC name of (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol (CID 140947004) is (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol.
What is the SMILES notation for (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The canonical SMILES for (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol is CCCCC1CN2CCN1CC2CO.
What is the InChIKey of (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
The InChIKey is JYOOZNACKRWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-4-10-7-13-6-5-12(10)8-11(13)9-14/h10-11,14H,2-9H2,1H3.
What are the key properties of (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol?
(5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol has a molecular weight of 198.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1,4-diazabicyclo[2.2.2]octan-2-yl)methanol is sourced from PubChem (CID 140947004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).