3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide

C12H18BrN3O2 — CID 82799716

IUPAC3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCOCCN(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H18BrN3O2/c1-3-18-7-6-16(2)11-5-4-9(8-10(11)13)12(14)15-17/h4-5,8,17H,3,6-7H2,1-2H3,(H2,14,15)
InChIKeyIIEIESFSEDEJHX-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.02
Rot. Bonds6

About 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide

3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 82799716) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID82799716
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCOCCN(C)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C12H18BrN3O2/c1-3-18-7-6-16(2)11-5-4-9(8-10(11)13)12(14)15-17/h4-5,8,17H,3,6-7H2,1-2H3,(H2,14,15)
InChIKeyIIEIESFSEDEJHX-UHFFFAOYSA-N
XLogP2.02
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 82798849
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
N-(2-ethoxyethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 81062151
2-[2-ethoxyethyl(methyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 81055001
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
4-bromo-2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904069
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide (CID 82799716) is 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide is CCOCCN(C)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IIEIESFSEDEJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-18-7-6-16(2)11-5-4-9(8-10(11)13)12(14)15-17/h4-5,8,17H,3,6-7H2,1-2H3,(H2,14,15).
What are the key properties of 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 316.20 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).