4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide

C13H25N3O — CID 65252769

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1C2CCC1CC(O)C2
InChIInChI=1S/C13H25N3O/c1-13(2,12(14)15)5-6-16-9-3-4-10(16)8-11(17)7-9/h9-11,17H,3-8H2,1-2H3,(H3,14,15)
InChIKeyLTNOACXJJKNENJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.33
Rot. Bonds4

About 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide (PubChem CID 65252769) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide
PubChem CID65252769
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1C2CCC1CC(O)C2
InChIInChI=1S/C13H25N3O/c1-13(2,12(14)15)5-6-16-9-3-4-10(16)8-11(17)7-9/h9-11,17H,3-8H2,1-2H3,(H3,14,15)
InChIKeyLTNOACXJJKNENJ-UHFFFAOYSA-N
XLogP1.33
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide (CID 65252769) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN1C2CCC1CC(O)C2.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide?
The InChIKey is LTNOACXJJKNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-13(2,12(14)15)5-6-16-9-3-4-10(16)8-11(17)7-9/h9-11,17H,3-8H2,1-2H3,(H3,14,15).
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide has a molecular weight of 239.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65252769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).