3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide

C12H15BrN2O2 — CID 82799234

IUPAC3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H3,14,15)
InChIKeyURSJYRJZSJSMMD-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.15
Rot. Bonds4

About 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide

3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide (PubChem CID 82799234) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
PubChem CID82799234
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H3,14,15)
InChIKeyURSJYRJZSJSMMD-UHFFFAOYSA-N
XLogP2.15
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.15
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'}

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Related Compounds

3-bromo-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 82798806
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
2-fluoro-6-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 54977390
2-(oxolan-3-ylmethoxy)pyrimidine-4-carboximidamide
CID 107551091
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 54976809
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
2-(oxan-4-ylmethoxy)benzenecarboximidamide
CID 62381525
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide (CID 82799234) is 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCC2CCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is URSJYRJZSJSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H3,14,15).
What are the key properties of 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide?
3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 299.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 82799234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).