1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine

C15H19N3O — CID 81161299

IUPAC1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
SMILESCc1ccc(Cc2noc(C3(N)CCC3)n2)cc1C
InChIInChI=1S/C15H19N3O/c1-10-4-5-12(8-11(10)2)9-13-17-14(19-18-13)15(16)6-3-7-15/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyOMBVEOBTPLJUGM-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.62
Rot. Bonds3

About 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine (PubChem CID 81161299) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
PubChem CID81161299
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
SMILESCc1ccc(Cc2noc(C3(N)CCC3)n2)cc1C
InChIInChI=1S/C15H19N3O/c1-10-4-5-12(8-11(10)2)9-13-17-14(19-18-13)15(16)6-3-7-15/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyOMBVEOBTPLJUGM-UHFFFAOYSA-N
XLogP2.62
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine (CID 81161299) is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine is Cc1ccc(Cc2noc(C3(N)CCC3)n2)cc1C.
What is the InChIKey of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
The InChIKey is OMBVEOBTPLJUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-10-4-5-12(8-11(10)2)9-13-17-14(19-18-13)15(16)6-3-7-15/h4-5,8H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine?
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine has a molecular weight of 257.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine is sourced from PubChem (CID 81161299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).