1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C17H24ClN3O — CID 120864665

IUPAC1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCCc1ccc(C(C)Cc2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H23N3O.ClH/c1-3-13-5-7-14(8-6-13)12(2)11-15-19-16(20-21-15)17(18)9-4-10-17;/h5-8,12H,3-4,9-11,18H2,1-2H3;1H
InChIKeyVMZFGDJOTYSHMI-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.74
Rot. Bonds5

About 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864665) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864665
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCCc1ccc(C(C)Cc2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H23N3O.ClH/c1-3-13-5-7-14(8-6-13)12(2)11-15-19-16(20-21-15)17(18)9-4-10-17;/h5-8,12H,3-4,9-11,18H2,1-2H3;1H
InChIKeyVMZFGDJOTYSHMI-UHFFFAOYSA-N
XLogP3.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[2-(4-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861354
1-[5-[2-(3-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856429
1-[5-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855150
1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114876400
1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861553
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
1-[5-[2-(4-ethylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850872
1-[5-[[methyl(propyl)amino]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859082
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858878
1-[5-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861531

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864665) is 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CCc1ccc(C(C)Cc2nc(C3(N)CCC3)no2)cc1.Cl.
What is the InChIKey of 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VMZFGDJOTYSHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.ClH/c1-3-13-5-7-14(8-6-13)12(2)11-15-19-16(20-21-15)17(18)9-4-10-17;/h5-8,12H,3-4,9-11,18H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).