N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide

C9H19N3O2 — CID 77026111

IUPACN'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide
SMILESCC(CC(N)=NO)NCC1CCCO1
InChIInChI=1S/C9H19N3O2/c1-7(5-9(10)12-13)11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyWTHNCJKZOGIAEE-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.28
Rot. Bonds5

About N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide

N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide (PubChem CID 77026111) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide
PubChem CID77026111
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC NameN'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide
SMILESCC(CC(N)=NO)NCC1CCCO1
InChIInChI=1S/C9H19N3O2/c1-7(5-9(10)12-13)11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyWTHNCJKZOGIAEE-UHFFFAOYSA-N
XLogP0.28
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide?
The IUPAC name of N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide (CID 77026111) is N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide is CC(CC(N)=NO)NCC1CCCO1.
What is the InChIKey of N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide?
The InChIKey is WTHNCJKZOGIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(5-9(10)12-13)11-6-8-3-2-4-14-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide?
N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide has a molecular weight of 201.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(oxolan-2-ylmethylamino)butanimidamide is sourced from PubChem (CID 77026111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).