1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C15H16BrN3O2 — CID 120862498

IUPAC1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCOc1ccc(Br)cc1/C=C/c1nc(C2(N)CCC2)no1
InChIInChI=1S/C15H16BrN3O2/c1-20-12-5-4-11(16)9-10(12)3-6-13-18-14(19-21-13)15(17)7-2-8-15/h3-6,9H,2,7-8,17H2,1H3/b6-3+
InChIKeyUHFFBWWUYPJQHE-ZZXKWVIFSA-N
MW350.22 g/mol
LogP3.35
Rot. Bonds4

About 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120862498) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120862498
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCOc1ccc(Br)cc1/C=C/c1nc(C2(N)CCC2)no1
InChIInChI=1S/C15H16BrN3O2/c1-20-12-5-4-11(16)9-10(12)3-6-13-18-14(19-21-13)15(17)7-2-8-15/h3-6,9H,2,7-8,17H2,1H3/b6-3+
InChIKeyUHFFBWWUYPJQHE-ZZXKWVIFSA-N
XLogP3.35
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861094
1-[5-[(E)-2-(2-bromophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858673
1-[5-[(E)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862907
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-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867848
1-[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860910
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853967
1-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858594
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-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
1-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851937

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120862498) is 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is COc1ccc(Br)cc1/C=C/c1nc(C2(N)CCC2)no1.
What is the InChIKey of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is UHFFBWWUYPJQHE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-20-12-5-4-11(16)9-10(12)3-6-13-18-14(19-21-13)15(17)7-2-8-15/h3-6,9H,2,7-8,17H2,1H3/b6-3+.
What are the key properties of 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 350.22 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120862498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).