2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide

C15H15BrIN3O — CID 102552511

IUPAC2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
SMILESCCC[n+]1cc(Br)cc(-c2nc3cc(N)ccc3o2)c1.[I-]
InChIInChI=1S/C15H15BrN3O.HI/c1-2-5-19-8-10(6-11(16)9-19)15-18-13-7-12(17)3-4-14(13)20-15;/h3-4,6-9H,2,5,17H2,1H3;1H/q+1;/p-1
InChIKeyQOTFTIJYYKJJAE-UHFFFAOYSA-M
MW460.11 g/mol
LogP0.54
Rot. Bonds3

About 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide

2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide (PubChem CID 102552511) has the molecular formula C15H15BrIN3O and a molecular weight of 460.11 g/mol. Its IUPAC name is 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide.

Molecular Properties

Compound Name2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
PubChem CID102552511
Molecular FormulaC15H15BrIN3O
Molecular Weight460.11 g/mol
Exact Mass458.94
IUPAC Name2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
SMILESCCC[n+]1cc(Br)cc(-c2nc3cc(N)ccc3o2)c1.[I-]
InChIInChI=1S/C15H15BrN3O.HI/c1-2-5-19-8-10(6-11(16)9-19)15-18-13-7-12(17)3-4-14(13)20-15;/h3-4,6-9H,2,5,17H2,1H3;1H/q+1;/p-1
InChIKeyQOTFTIJYYKJJAE-UHFFFAOYSA-M
XLogP0.54
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.11
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
CID 102552397
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552513
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
CID 102552388
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
CID 100817823
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
CID 150669523
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982
2-(5-bromo-2-pyridinyl)-1,3-benzoxazol-5-amine
CID 55154764
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 114003786
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The IUPAC name of 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide (CID 102552511) is 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide.
What is the SMILES notation for 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The canonical SMILES for 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide is CCC[n+]1cc(Br)cc(-c2nc3cc(N)ccc3o2)c1.[I-].
What is the InChIKey of 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The InChIKey is QOTFTIJYYKJJAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrN3O.HI/c1-2-5-19-8-10(6-11(16)9-19)15-18-13-7-12(17)3-4-14(13)20-15;/h3-4,6-9H,2,5,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide has a molecular weight of 460.11 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide is sourced from PubChem (CID 102552511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).