4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide

C16H18BrN3O — CID 114903931

IUPAC4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
SMILESCc1cccc(CN(C)c2cc(Br)ccc2/C(N)=N/O)c1
InChIInChI=1S/C16H18BrN3O/c1-11-4-3-5-12(8-11)10-20(2)15-9-13(17)6-7-14(15)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyOMICKRYSSWDDRZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.49
Rot. Bonds4

About 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide (PubChem CID 114903931) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
PubChem CID114903931
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
SMILESCc1cccc(CN(C)c2cc(Br)ccc2/C(N)=N/O)c1
InChIInChI=1S/C16H18BrN3O/c1-11-4-3-5-12(8-11)10-20(2)15-9-13(17)6-7-14(15)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyOMICKRYSSWDDRZ-UHFFFAOYSA-N
XLogP3.49
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939000
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 114904090
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 114905110
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929799
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-(2-aminopropyl)-5-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63815166
4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide (CID 114903931) is 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide is Cc1cccc(CN(C)c2cc(Br)ccc2/C(N)=N/O)c1.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
The InChIKey is OMICKRYSSWDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-4-3-5-12(8-11)10-20(2)15-9-13(17)6-7-14(15)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19).
What are the key properties of 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 114903931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).