3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C13H27N3O2 — CID 104889551

IUPAC3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CCC(N)=NO)CC1CCC(C)(C)O1
InChIInChI=1S/C13H27N3O2/c1-10(2)16(8-6-12(14)15-17)9-11-5-7-13(3,4)18-11/h10-11,17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyLYPWLUOJYXNOOC-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.79
Rot. Bonds6

About 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 104889551) 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-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID104889551
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CCC(N)=NO)CC1CCC(C)(C)O1
InChIInChI=1S/C13H27N3O2/c1-10(2)16(8-6-12(14)15-17)9-11-5-7-13(3,4)18-11/h10-11,17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyLYPWLUOJYXNOOC-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 104889551) is 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is CC(C)N(CCC(N)=NO)CC1CCC(C)(C)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is LYPWLUOJYXNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-10(2)16(8-6-12(14)15-17)9-11-5-7-13(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-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5,5-dimethyloxolan-2-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.79, 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-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 104889551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).