2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide

C9H17N3O — CID 164653529

IUPAC2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)N1C2CCC1COC2
InChIInChI=1S/C9H17N3O/c1-6(9(10)11)12-7-2-3-8(12)5-13-4-7/h6-8H,2-5H2,1H3,(H3,10,11)
InChIKeyOLXPQSUAFVWZPN-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.17
Rot. Bonds2

About 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide

2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide (PubChem CID 164653529) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide.

Molecular Properties

Compound Name2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide
PubChem CID164653529
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)N1C2CCC1COC2
InChIInChI=1S/C9H17N3O/c1-6(9(10)11)12-7-2-3-8(12)5-13-4-7/h6-8H,2-5H2,1H3,(H3,10,11)
InChIKeyOLXPQSUAFVWZPN-UHFFFAOYSA-N
XLogP0.17
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
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 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide?
The IUPAC name of 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide (CID 164653529) is 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide.
What is the SMILES notation for 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide?
The canonical SMILES for 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide is [H]/N=C(\N)C(C)N1C2CCC1COC2.
What is the InChIKey of 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide?
The InChIKey is OLXPQSUAFVWZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(9(10)11)12-7-2-3-8(12)5-13-4-7/h6-8H,2-5H2,1H3,(H3,10,11).
What are the key properties of 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide?
2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide has a molecular weight of 183.25 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propanimidamide is sourced from PubChem (CID 164653529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).