3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide

C13H21N3O — CID 77032714

IUPAC3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(C)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C13H21N3O/c1-13(2,3)9-15-8-10-5-4-6-11(7-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyHJOLJFUBWWERAB-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.92
Rot. Bonds4

About 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77032714) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77032714
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(C)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C13H21N3O/c1-13(2,3)9-15-8-10-5-4-6-11(7-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyHJOLJFUBWWERAB-UHFFFAOYSA-N
XLogP1.92
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.92
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'}

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Related Compounds

N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
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
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-[(2,2-dimethylpropylamino)methyl]phenol
CID 61168386
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77032714) is 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide is CC(C)(C)CNCc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HJOLJFUBWWERAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)9-15-8-10-5-4-6-11(7-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16).
What are the key properties of 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 235.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77032714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).