2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine

C14H15BrN4O — CID 84610372

IUPAC2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine
SMILESCNCCc1nc(-c2ccc3ncoc3c2)c(Br)n1C
InChIInChI=1S/C14H15BrN4O/c1-16-6-5-12-18-13(14(15)19(12)2)9-3-4-10-11(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyAGEZOWNDRJNHNC-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.75
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine

2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine (PubChem CID 84610372) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine
PubChem CID84610372
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine
SMILESCNCCc1nc(-c2ccc3ncoc3c2)c(Br)n1C
InChIInChI=1S/C14H15BrN4O/c1-16-6-5-12-18-13(14(15)19(12)2)9-3-4-10-11(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyAGEZOWNDRJNHNC-UHFFFAOYSA-N
XLogP2.75
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine (CID 84610372) is 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine is CNCCc1nc(-c2ccc3ncoc3c2)c(Br)n1C.
What is the InChIKey of 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine?
The InChIKey is AGEZOWNDRJNHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-16-6-5-12-18-13(14(15)19(12)2)9-3-4-10-11(7-9)20-8-17-10/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine?
2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine has a molecular weight of 335.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 84610372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).