N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

C13H23N5O — CID 79969276

IUPACN-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H23N5O/c1-10(2)7-14-8-12-15-13(16-19-12)11-9-17-3-5-18(11)6-4-17/h10-11,14H,3-9H2,1-2H3
InChIKeyGQZXQHFQADVEEU-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.49
Rot. Bonds5

About N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79969276) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID79969276
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC NameN-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H23N5O/c1-10(2)7-14-8-12-15-13(16-19-12)11-9-17-3-5-18(11)6-4-17/h10-11,14H,3-9H2,1-2H3
InChIKeyGQZXQHFQADVEEU-UHFFFAOYSA-N
XLogP0.49
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 79969276) is N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is GQZXQHFQADVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-10(2)7-14-8-12-15-13(16-19-12)11-9-17-3-5-18(11)6-4-17/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 265.36 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79969276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).