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

C15H18ClN3O — CID 120861853

IUPAC1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C15H17N3O.ClH/c1-11-3-5-12(6-4-11)7-8-13-17-14(18-19-13)15(16)9-2-10-15;/h3-8H,2,9-10,16H2,1H3;1H/b8-7+;
InChIKeyCPVFMAGCLUJAFQ-USRGLUTNSA-N
MW291.78 g/mol
LogP3.31
Rot. Bonds3

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

1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861853) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861853
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C15H17N3O.ClH/c1-11-3-5-12(6-4-11)7-8-13-17-14(18-19-13)15(16)9-2-10-15;/h3-8H,2,9-10,16H2,1H3;1H/b8-7+;
InChIKeyCPVFMAGCLUJAFQ-USRGLUTNSA-N
XLogP3.31
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861853) is 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl.
What is the InChIKey of 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is CPVFMAGCLUJAFQ-USRGLUTNSA-N. The full InChI is InChI=1S/C15H17N3O.ClH/c1-11-3-5-12(6-4-11)7-8-13-17-14(18-19-13)15(16)9-2-10-15;/h3-8H,2,9-10,16H2,1H3;1H/b8-7+;.
What are the key properties of 1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.31, 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-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).