1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C15H18BrN3O2 — CID 120864528

IUPAC1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(OCCc2nc(C3(N)CCC3)no2)c(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-10-3-4-12(11(16)9-10)20-8-5-13-18-14(19-21-13)15(17)6-2-7-15/h3-4,9H,2,5-8,17H2,1H3
InChIKeyCXLIEHVTOLDZJS-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.10
Rot. Bonds5

About 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120864528) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120864528
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(OCCc2nc(C3(N)CCC3)no2)c(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-10-3-4-12(11(16)9-10)20-8-5-13-18-14(19-21-13)15(17)6-2-7-15/h3-4,9H,2,5-8,17H2,1H3
InChIKeyCXLIEHVTOLDZJS-UHFFFAOYSA-N
XLogP3.10
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861179
1-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858621
1-[5-[(2-methoxy-5-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860451
1-[5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853984
1-[5-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862580
1-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859393
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
1-[5-[2-(3-chloro-4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851225

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120864528) is 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1ccc(OCCc2nc(C3(N)CCC3)no2)c(Br)c1.
What is the InChIKey of 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is CXLIEHVTOLDZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10-3-4-12(11(16)9-10)20-8-5-13-18-14(19-21-13)15(17)6-2-7-15/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 352.23 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120864528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).