3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide

C16H18BrN3O — CID 77029133

IUPAC3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Br)cc(C)c1NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H18BrN3O/c1-10-6-14(17)7-11(2)15(10)19-9-12-4-3-5-13(8-12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20)
InChIKeyAIWBWGVOJBRGOP-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.77
Rot. Bonds4

About 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide

3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77029133) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77029133
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Br)cc(C)c1NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H18BrN3O/c1-10-6-14(17)7-11(2)15(10)19-9-12-4-3-5-13(8-12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20)
InChIKeyAIWBWGVOJBRGOP-UHFFFAOYSA-N
XLogP3.77
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.77
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-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028787
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029984
3-[(2-chloro-5-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635860
3-[(2,4,6-trimethylanilino)methyl]benzamide
CID 63276989
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 81352927
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N'-hydroxy-3-[[3-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031597

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77029133) is 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(Br)cc(C)c1NCc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is AIWBWGVOJBRGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-6-14(17)7-11(2)15(10)19-9-12-4-3-5-13(8-12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20).
What are the key properties of 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).