N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide

C16H19N3O — CID 77028839

IUPACN'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccccc1CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H19N3O/c1-12-5-2-3-7-15(12)11-18-10-13-6-4-8-14(9-13)16(17)19-20/h2-9,18,20H,10-11H2,1H3,(H2,17,19)
InChIKeyVFUJBGIMAIOIMV-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.38
Rot. Bonds5

About N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77028839) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
PubChem CID77028839
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
SMILESCc1ccccc1CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H19N3O/c1-12-5-2-3-7-15(12)11-18-10-13-6-4-8-14(9-13)16(17)19-20/h2-9,18,20H,10-11H2,1H3,(H2,17,19)
InChIKeyVFUJBGIMAIOIMV-UHFFFAOYSA-N
XLogP2.38
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.38
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

3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106033800
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032410
2-[[(3-chlorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030304
3-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]benzamide
CID 115904619
3-[(furan-2-ylmethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029542
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133
N'-hydroxy-3-[[2-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031477

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide (CID 77028839) is N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide is Cc1ccccc1CNCc1cccc(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is VFUJBGIMAIOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-5-2-3-7-15(12)11-18-10-13-6-4-8-14(9-13)16(17)19-20/h2-9,18,20H,10-11H2,1H3,(H2,17,19).
What are the key properties of N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 269.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77028839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).