1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C14H15BrClN3O — CID 120858673

IUPAC1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(/C=C/c3ccccc3Br)n2)CCC1
InChIInChI=1S/C14H14BrN3O.ClH/c15-11-5-2-1-4-10(11)6-7-12-17-13(18-19-12)14(16)8-3-9-14;/h1-2,4-7H,3,8-9,16H2;1H/b7-6+;
InChIKeyWGSZXQIYONDBSR-UHDJGPCESA-N
MW356.65 g/mol
LogP3.76
Rot. Bonds3

About 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120858673) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120858673
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(/C=C/c3ccccc3Br)n2)CCC1
InChIInChI=1S/C14H14BrN3O.ClH/c15-11-5-2-1-4-10(11)6-7-12-17-13(18-19-12)14(16)8-3-9-14;/h1-2,4-7H,3,8-9,16H2;1H/b7-6+;
InChIKeyWGSZXQIYONDBSR-UHDJGPCESA-N
XLogP3.76
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858709
1-[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860910
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862498
1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853967
1-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851937
1-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858594
1-[5-[(E)-2-(1-benzofuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851886
1-[5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864314
1-[5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861806
1-[5-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852263
1-[5-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
1-[4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenyl]pyrrolidin-2-one
CID 120861694

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120858673) is 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(/C=C/c3ccccc3Br)n2)CCC1.
What is the InChIKey of 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is WGSZXQIYONDBSR-UHDJGPCESA-N. The full InChI is InChI=1S/C14H14BrN3O.ClH/c15-11-5-2-1-4-10(11)6-7-12-17-13(18-19-12)14(16)8-3-9-14;/h1-2,4-7H,3,8-9,16H2;1H/b7-6+;.
What are the key properties of 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 356.65 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120858673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).