3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide

C11H14N4O — CID 136954347

IUPAC3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCC#CCNCc1cccnc1/C(N)=N/O
InChIInChI=1S/C11H14N4O/c1-2-3-6-13-8-9-5-4-7-14-10(9)11(12)15-16/h4-5,7,13,16H,6,8H2,1H3,(H2,12,15)
InChIKeyJJJOURVAWQJAEY-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.29
Rot. Bonds4

About 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide

3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136954347) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136954347
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCC#CCNCc1cccnc1/C(N)=N/O
InChIInChI=1S/C11H14N4O/c1-2-3-6-13-8-9-5-4-7-14-10(9)11(12)15-16/h4-5,7,13,16H,6,8H2,1H3,(H2,12,15)
InChIKeyJJJOURVAWQJAEY-UHFFFAOYSA-N
XLogP0.29
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(cyclobutylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137273186
3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136864271
3-[[(1-ethylcyclobutyl)methylamino]methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136857168
N'-hydroxy-3-[[(1-propylcyclopropyl)methylamino]methyl]pyridine-2-carboximidamide
CID 136711899
N'-hydroxy-3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyridine-2-carboximidamide
CID 136690664
3-[(2-ethylhexylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136701807
N'-hydroxy-3-[[(3-methylcyclobutyl)amino]methyl]pyridine-2-carboximidamide
CID 137000485
3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136716818
3-[(cyclohexylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137274717
N'-hydroxy-3-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]pyridine-2-carboximidamide
CID 136883326
N'-hydroxy-3-[[3-(triazol-1-yl)propylamino]methyl]pyridine-2-carboximidamide
CID 136824794
N'-hydroxy-3-[[(3-methylcyclopentyl)amino]methyl]pyridine-2-carboximidamide
CID 137015363

Frequently Asked Questions

What is the IUPAC name of 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136954347) is 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide is CC#CCNCc1cccnc1/C(N)=N/O.
What is the InChIKey of 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is JJJOURVAWQJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-3-6-13-8-9-5-4-7-14-10(9)11(12)15-16/h4-5,7,13,16H,6,8H2,1H3,(H2,12,15).
What are the key properties of 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide?
3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 218.26 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).