[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine

C15H18BrN3O — CID 103083398

IUPAC[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCc1cc(Br)ccc1-c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C15H18BrN3O/c1-10-7-11(16)3-4-12(10)14-18-13(20-19-14)8-15(9-17)5-2-6-15/h3-4,7H,2,5-6,8-9,17H2,1H3
InChIKeyVZPMCKYCFPJJKL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.48
Rot. Bonds4

About [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine

[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (PubChem CID 103083398) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
PubChem CID103083398
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCc1cc(Br)ccc1-c1noc(CC2(CN)CCC2)n1
InChIInChI=1S/C15H18BrN3O/c1-10-7-11(16)3-4-12(10)14-18-13(20-19-14)8-15(9-17)5-2-6-15/h3-4,7H,2,5-6,8-9,17H2,1H3
InChIKeyVZPMCKYCFPJJKL-UHFFFAOYSA-N
XLogP3.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine with MolForge

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Related Compounds

[1-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 107280261
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161823
[1-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162099
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
CID 103084048
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
[1-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
CID 120838338
[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162265
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The IUPAC name of [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (CID 103083398) is [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is Cc1cc(Br)ccc1-c1noc(CC2(CN)CCC2)n1.
What is the InChIKey of [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The InChIKey is VZPMCKYCFPJJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-7-11(16)3-4-12(10)14-18-13(20-19-14)8-15(9-17)5-2-6-15/h3-4,7H,2,5-6,8-9,17H2,1H3.
What are the key properties of [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is sourced from PubChem (CID 103083398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).