5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline

C11H12BrN3O — CID 62761956

IUPAC5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCc1cnc[nH]1
InChIInChI=1S/C11H12BrN3O/c1-16-11-3-2-8(12)4-10(11)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15)
InChIKeyGFSAGQMLCIJOHM-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.79
Rot. Bonds4

About 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline

5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline (PubChem CID 62761956) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
PubChem CID62761956
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCc1cnc[nH]1
InChIInChI=1S/C11H12BrN3O/c1-16-11-3-2-8(12)4-10(11)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15)
InChIKeyGFSAGQMLCIJOHM-UHFFFAOYSA-N
XLogP2.79
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline?
The IUPAC name of 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline (CID 62761956) is 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline.
What is the SMILES notation for 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline?
The canonical SMILES for 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline is COc1ccc(Br)cc1NCc1cnc[nH]1.
What is the InChIKey of 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline?
The InChIKey is GFSAGQMLCIJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-16-11-3-2-8(12)4-10(11)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15).
What are the key properties of 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline?
5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline has a molecular weight of 282.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline is sourced from PubChem (CID 62761956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).