4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide

C13H27N3O2 — CID 83028401

IUPAC4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC1(C)CC(NCCC(C)(C)C(N)=NO)CCO1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)16-17)6-7-15-10-5-8-18-13(3,4)9-10/h10,15,17H,5-9H2,1-4H3,(H2,14,16)
InChIKeyMYPXDSATKIYJGB-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.70
Rot. Bonds5

About 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 83028401) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID83028401
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC1(C)CC(NCCC(C)(C)C(N)=NO)CCO1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)16-17)6-7-15-10-5-8-18-13(3,4)9-10/h10,15,17H,5-9H2,1-4H3,(H2,14,16)
InChIKeyMYPXDSATKIYJGB-UHFFFAOYSA-N
XLogP1.70
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.70
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 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 83028401) is 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide is CC1(C)CC(NCCC(C)(C)C(N)=NO)CCO1.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is MYPXDSATKIYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(2,11(14)16-17)6-7-15-10-5-8-18-13(3,4)9-10/h10,15,17H,5-9H2,1-4H3,(H2,14,16).
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 83028401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).