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

C16H18BrN3O — CID 114904090

IUPAC4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILESCN(CCc1ccccc1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C16H18BrN3O/c1-20(10-9-12-5-3-2-4-6-12)15-11-13(17)7-8-14(15)16(18)19-21/h2-8,11,21H,9-10H2,1H3,(H2,18,19)
InChIKeySOBPVWCGEMAMQE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.22
Rot. Bonds5

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

4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide (PubChem CID 114904090) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
PubChem CID114904090
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
SMILESCN(CCc1ccccc1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C16H18BrN3O/c1-20(10-9-12-5-3-2-4-6-12)15-11-13(17)7-8-14(15)16(18)19-21/h2-8,11,21H,9-10H2,1H3,(H2,18,19)
InChIKeySOBPVWCGEMAMQE-UHFFFAOYSA-N
XLogP3.22
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.22
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

N'-hydroxy-4-methyl-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 77070455
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
N'-hydroxy-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 76883719
2-(2-aminoethyl)-5-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 65486388
2-chloro-N'-hydroxy-6-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 77070412
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide (CID 114904090) is 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide is CN(CCc1ccccc1)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
The InChIKey is SOBPVWCGEMAMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20(10-9-12-5-3-2-4-6-12)15-11-13(17)7-8-14(15)16(18)19-21/h2-8,11,21H,9-10H2,1H3,(H2,18,19).
What are the key properties of 4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.22, 5 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(2-phenylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114904090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).