2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine

C12H11BrN4O — CID 107496526

IUPAC2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C12H11BrN4O/c13-8-2-1-3-9-11(8)18-12(16-9)10-6-17(5-4-14)7-15-10/h1-3,6-7H,4-5,14H2
InChIKeyIWIZLTGNGJUBEL-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.41
Rot. Bonds3

About 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine

2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine (PubChem CID 107496526) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
PubChem CID107496526
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
SMILESNCCn1cnc(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C12H11BrN4O/c13-8-2-1-3-9-11(8)18-12(16-9)10-6-17(5-4-14)7-15-10/h1-3,6-7H,4-5,14H2
InChIKeyIWIZLTGNGJUBEL-UHFFFAOYSA-N
XLogP2.41
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496537
2-[4-(4-methyl-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496504
2-[4-(1H-benzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495752
3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 81496235
3-(7-bromo-1,3-benzoxazol-2-yl)aniline
CID 79017519
2-[4-(5-bromo-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
CID 107495956
2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]ethanamine
CID 107496057
3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
CID 81496256
2-[4-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496230
2-[4-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495883
2-[4-(7-chloro-1,3-benzothiazol-2-yl)imidazol-1-yl]ethanamine
CID 107495958
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The IUPAC name of 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine (CID 107496526) is 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine is NCCn1cnc(-c2nc3cccc(Br)c3o2)c1.
What is the InChIKey of 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
The InChIKey is IWIZLTGNGJUBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-8-2-1-3-9-11(8)18-12(16-9)10-6-17(5-4-14)7-15-10/h1-3,6-7H,4-5,14H2.
What are the key properties of 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine?
2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine has a molecular weight of 307.15 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine is sourced from PubChem (CID 107496526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).