N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide

C12H19N3O2 — CID 77056345

IUPACN'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(O)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H19N3O2/c1-12(2,16)8-14-7-9-4-3-5-10(6-9)11(13)15-17/h3-6,14,16-17H,7-8H2,1-2H3,(H2,13,15)
InChIKeyKBPRTIRRVPXLHA-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.64
Rot. Bonds5

About N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide (PubChem CID 77056345) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
PubChem CID77056345
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(O)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H19N3O2/c1-12(2,16)8-14-7-9-4-3-5-10(6-9)11(13)15-17/h3-6,14,16-17H,7-8H2,1-2H3,(H2,13,15)
InChIKeyKBPRTIRRVPXLHA-UHFFFAOYSA-N
XLogP0.64
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide with MolForge

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Related Compounds

3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
1-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 107230534
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
3-[(furan-2-ylmethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029542
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide (CID 77056345) is N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide is CC(C)(O)CNCc1cccc(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is KBPRTIRRVPXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,16)8-14-7-9-4-3-5-10(6-9)11(13)15-17/h3-6,14,16-17H,7-8H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 237.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77056345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).