N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide

C13H19N3O — CID 114155961

IUPACN'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
SMILESCC(C)=CCNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H19N3O/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16-17/h3-7,15,17H,8-9H2,1-2H3,(H2,14,16)
InChIKeyXSADIOIPFMLMBI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.84
Rot. Bonds5

About N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide

N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide (PubChem CID 114155961) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
PubChem CID114155961
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
SMILESCC(C)=CCNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H19N3O/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16-17/h3-7,15,17H,8-9H2,1-2H3,(H2,14,16)
InChIKeyXSADIOIPFMLMBI-UHFFFAOYSA-N
XLogP1.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.84
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
CID 77027555
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883
N'-hydroxy-2-[[(1-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 77027428
N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
CID 77028431
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106372819
2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid
CID 106188818
N'-hydroxy-2-[(pyridazin-3-ylmethylamino)methyl]benzenecarboximidamide
CID 106896370

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide (CID 114155961) is N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide is CC(C)=CCNCc1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide?
The InChIKey is XSADIOIPFMLMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(2)7-8-15-9-11-5-3-4-6-12(11)13(14)16-17/h3-7,15,17H,8-9H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide has a molecular weight of 233.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 114155961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).