3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide

C8H15N3O — CID 104921681

IUPAC3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide
SMILESC#CC(C)NCC(C)C(N)=NO
InChIInChI=1S/C8H15N3O/c1-4-7(3)10-5-6(2)8(9)11-12/h1,6-7,10,12H,5H2,2-3H3,(H2,9,11)
InChIKeyYFKXJYCGHCVYPE-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.02
Rot. Bonds4

About 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide

3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide (PubChem CID 104921681) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide
PubChem CID104921681
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide
SMILESC#CC(C)NCC(C)C(N)=NO
InChIInChI=1S/C8H15N3O/c1-4-7(3)10-5-6(2)8(9)11-12/h1,6-7,10,12H,5H2,2-3H3,(H2,9,11)
InChIKeyYFKXJYCGHCVYPE-UHFFFAOYSA-N
XLogP-0.02
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.02
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'}

Analyze 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-2-methyl-3-(2-methylpentan-3-ylamino)propanimidamide
CID 77032009
3-(but-3-ynylamino)-N'-hydroxy-2-methylpropanimidamide
CID 77027860
3-[[(1R)-1-cyclopentylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81390297
3-(1-cyclopropylpropan-2-ylamino)-N'-hydroxy-2-methylpropanimidamide
CID 77028693
5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
CID 104921688
3-[[(1S)-1-cycloheptylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81391679
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81397433
2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 104921685
N'-but-3-yn-2-ylethane-1,2-diamine
CID 15065593
3-(ethylsulfonylamino)-N'-hydroxy-2-methylpropanimidamide
CID 76952623
3-[2-(dimethylamino)propylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77030830
3-[5-(diethylamino)pentan-2-ylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77026334

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide (CID 104921681) is 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide is C#CC(C)NCC(C)C(N)=NO.
What is the InChIKey of 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is YFKXJYCGHCVYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-4-7(3)10-5-6(2)8(9)11-12/h1,6-7,10,12H,5H2,2-3H3,(H2,9,11).
What are the key properties of 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide?
3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 169.23 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 104921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).