4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide

C14H19BrN2O2 — CID 114904936

IUPAC4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1OC1CC(C)OC(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-8-5-11(6-9(2)18-8)19-13-7-10(15)3-4-12(13)14(16)17/h3-4,7-9,11H,5-6H2,1-2H3,(H3,16,17)
InChIKeyZIJGPHFNOCUNCZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide

4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide (PubChem CID 114904936) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide
PubChem CID114904936
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1OC1CC(C)OC(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-8-5-11(6-9(2)18-8)19-13-7-10(15)3-4-12(13)14(16)17/h3-4,7-9,11H,5-6H2,1-2H3,(H3,16,17)
InChIKeyZIJGPHFNOCUNCZ-UHFFFAOYSA-N
XLogP3.07
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.07
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'}

Analyze 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(3-ethylcyclohexyl)oxybenzenecarboximidamide
CID 114904900
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
2-cyclopentyloxy-4-methylbenzenecarboximidamide
CID 62308845
4-chloro-2-(oxetan-3-yloxy)benzenecarboximidamide
CID 102606531
2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
CID 113369129
4-chloro-2-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 63093879
2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 107279407
4-methyl-2-(oxolan-3-yloxy)benzenecarboximidamide
CID 63558047
4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81302635
4-bromo-2-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 114904752
4-bromo-N'-hydroxy-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114904230
4-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114904864

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide (CID 114904936) is 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1OC1CC(C)OC(C)C1.
What is the InChIKey of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide?
The InChIKey is ZIJGPHFNOCUNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-8-5-11(6-9(2)18-8)19-13-7-10(15)3-4-12(13)14(16)17/h3-4,7-9,11H,5-6H2,1-2H3,(H3,16,17).
What are the key properties of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide?
4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide has a molecular weight of 327.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide is sourced from PubChem (CID 114904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).