N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide

C9H19N3O3 — CID 106101848

IUPACN'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide
SMILESNC(CCCNCC1(O)CCOC1)=NO
InChIInChI=1S/C9H19N3O3/c10-8(12-14)2-1-4-11-6-9(13)3-5-15-7-9/h11,13-14H,1-7H2,(H2,10,12)
InChIKeyLOKAJIKGRSQNSY-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.75
Rot. Bonds6

About N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide

N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide (PubChem CID 106101848) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide
PubChem CID106101848
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC NameN'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide
SMILESNC(CCCNCC1(O)CCOC1)=NO
InChIInChI=1S/C9H19N3O3/c10-8(12-14)2-1-4-11-6-9(13)3-5-15-7-9/h11,13-14H,1-7H2,(H2,10,12)
InChIKeyLOKAJIKGRSQNSY-UHFFFAOYSA-N
XLogP-0.75
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanimidamide
CID 106101833
N'-hydroxy-4-[(3-methoxyoxolan-3-yl)methylamino]butanimidamide
CID 104762084
N'-hydroxy-3-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpropanimidamide
CID 104762085
N'-hydroxy-4-[(3-methoxyoxolan-3-yl)methylamino]-2,2-dimethylbutanimidamide
CID 104762093
N'-hydroxy-3-[(3-methoxyoxolan-3-yl)methylamino]pentanimidamide
CID 104762095
N'-hydroxy-3-[(3-methoxyoxolan-3-yl)methylamino]butanimidamide
CID 104762098
N'-hydroxy-2-[(3-methoxyoxolan-3-yl)methylamino]propanimidamide
CID 104762099
N'-hydroxy-3-[(3-methoxyoxolan-3-yl)methylamino]propanimidamide
CID 104762100
N'-hydroxy-2-[(3-methoxyoxolan-3-yl)methylamino]ethanimidamide
CID 104762101
N'-hydroxy-2-[(3-methoxyoxolan-3-yl)methylamino]butanimidamide
CID 104762103
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]oxolan-3-ol
CID 106100551
3-[(2,3,4,5-Tetrahydropyridin-6-ylamino)methyl]oxolan-3-ol
CID 106100574

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide (CID 106101848) is N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide is NC(CCCNCC1(O)CCOC1)=NO.
What is the InChIKey of N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide?
The InChIKey is LOKAJIKGRSQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c10-8(12-14)2-1-4-11-6-9(13)3-5-15-7-9/h11,13-14H,1-7H2,(H2,10,12).
What are the key properties of N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide?
N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide has a molecular weight of 217.27 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-hydroxyoxolan-3-yl)methylamino]butanimidamide is sourced from PubChem (CID 106101848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).