2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide

C9H17N3O — CID 106230925

IUPAC2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide
SMILESC#CC(CCC)NC(C)C(N)=NO
InChIInChI=1S/C9H17N3O/c1-4-6-8(5-2)11-7(3)9(10)12-13/h2,7-8,11,13H,4,6H2,1,3H3,(H2,10,12)
InChIKeyZPCXBDGOKIADDY-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.51
Rot. Bonds5

About 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide

2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide (PubChem CID 106230925) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide
PubChem CID106230925
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide
SMILESC#CC(CCC)NC(C)C(N)=NO
InChIInChI=1S/C9H17N3O/c1-4-6-8(5-2)11-7(3)9(10)12-13/h2,7-8,11,13H,4,6H2,1,3H3,(H2,10,12)
InChIKeyZPCXBDGOKIADDY-UHFFFAOYSA-N
XLogP0.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide (CID 106230925) is 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide is C#CC(CCC)NC(C)C(N)=NO.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide?
The InChIKey is ZPCXBDGOKIADDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-6-8(5-2)11-7(3)9(10)12-13/h2,7-8,11,13H,4,6H2,1,3H3,(H2,10,12).
What are the key properties of 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide?
2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide has a molecular weight of 183.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 106230925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).