3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide

C12H15N3O — CID 77028067

IUPAC3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CCCNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H15N3O/c1-2-3-7-14-9-10-5-4-6-11(8-10)12(13)15-16/h1,4-6,8,14,16H,3,7,9H2,(H2,13,15)
InChIKeyWQSIRLUGZUOVDV-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.89
Rot. Bonds5

About 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77028067) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77028067
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CCCNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H15N3O/c1-2-3-7-14-9-10-5-4-6-11(8-10)12(13)15-16/h1,4-6,8,14,16H,3,7,9H2,(H2,13,15)
InChIKeyWQSIRLUGZUOVDV-UHFFFAOYSA-N
XLogP0.89
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide 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-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222313
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
CID 81130732
N-[(3-fluorophenyl)methyl]but-3-yn-1-amine
CID 63656043
3-[(furan-2-ylmethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029542
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77028067) is 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide is C#CCCNCc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is WQSIRLUGZUOVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-7-14-9-10-5-4-6-11(8-10)12(13)15-16/h1,4-6,8,14,16H,3,7,9H2,(H2,13,15).
What are the key properties of 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 217.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).