3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide

C13H19BrN2O3 — CID 106665807

IUPAC3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
SMILESCOC(C)(C)CCOc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-13(2,18-3)6-7-19-11-5-4-9(8-10(11)14)12(15)16-17/h4-5,8,17H,6-7H2,1-3H3,(H2,15,16)
InChIKeyHBLSIPUBICKSOL-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.74
Rot. Bonds6

About 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide (PubChem CID 106665807) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
PubChem CID106665807
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
SMILESCOC(C)(C)CCOc1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-13(2,18-3)6-7-19-11-5-4-9(8-10(11)14)12(15)16-17/h4-5,8,17H,6-7H2,1-3H3,(H2,15,16)
InChIKeyHBLSIPUBICKSOL-UHFFFAOYSA-N
XLogP2.74
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033917
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
3-bromo-N'-hydroxy-4-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 82798865
N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
3-methoxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033943
3-bromo-4-(2-ethylhexoxy)-N'-hydroxybenzenecarboximidamide
CID 82798762
3-fluoro-N'-hydroxy-5-[(3-methoxy-3-methylbutoxy)methyl]benzenecarboximidamide
CID 106665828
3-bromo-N'-hydroxy-4-phenoxybenzenecarboximidamide
CID 82799401
N'-hydroxy-4-(3-methoxypropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468061
4-[(2,4-dibromophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483303

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide (CID 106665807) is 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide is COC(C)(C)CCOc1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide?
The InChIKey is HBLSIPUBICKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-13(2,18-3)6-7-19-11-5-4-9(8-10(11)14)12(15)16-17/h4-5,8,17H,6-7H2,1-3H3,(H2,15,16).
What are the key properties of 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide has a molecular weight of 331.21 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide is sourced from PubChem (CID 106665807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).