3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C13H27N3O2 — CID 104889549

IUPAC3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC1CCC(C)(C)O1)CC(C)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-5-16(8-10(2)12(14)15-17)9-11-6-7-13(3,4)18-11/h10-11,17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyPCKHHDSMIFRSAS-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.65
Rot. Bonds6

About 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 104889549) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID104889549
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC1CCC(C)(C)O1)CC(C)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-5-16(8-10(2)12(14)15-17)9-11-6-7-13(3,4)18-11/h10-11,17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyPCKHHDSMIFRSAS-UHFFFAOYSA-N
XLogP1.65
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
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 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 104889549) is 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC1CCC(C)(C)O1)CC(C)C(N)=NO.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is PCKHHDSMIFRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-16(8-10(2)12(14)15-17)9-11-6-7-13(3,4)18-11/h10-11,17H,5-9H2,1-4H3,(H2,14,15).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 104889549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).