N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide

C13H17N3O — CID 106222313

IUPACN'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCCCNCc1ccc(/C(N)=N\O)cc1
InChIInChI=1S/C13H17N3O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16-17/h1,5-8,15,17H,3-4,9-10H2,(H2,14,16)
InChIKeyWLKHCPOGSJNSRE-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.28
Rot. Bonds6

About N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide (PubChem CID 106222313) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
PubChem CID106222313
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
SMILESC#CCCCNCc1ccc(/C(N)=N\O)cc1
InChIInChI=1S/C13H17N3O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16-17/h1,5-8,15,17H,3-4,9-10H2,(H2,14,16)
InChIKeyWLKHCPOGSJNSRE-UHFFFAOYSA-N
XLogP1.28
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.28
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'}

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Related Compounds

4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222338
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
N-[(4-phenylphenyl)methyl]pent-4-yn-1-amine
CID 103701650
N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056304
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378
N'-hydroxy-4-[[2-(4-methylcyclohexyl)ethylamino]methyl]benzenecarboximidamide
CID 77028502
N-cyclopropyl-3-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanamide
CID 79401252
4-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027875
N'-hydroxy-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 103007308

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide (CID 106222313) is N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide is C#CCCCNCc1ccc(/C(N)=N\O)cc1.
What is the InChIKey of N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
The InChIKey is WLKHCPOGSJNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16-17/h1,5-8,15,17H,3-4,9-10H2,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide has a molecular weight of 231.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106222313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).