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

C15H21N3O — CID 80539945

IUPAC3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1cc(C)cc(Cc2noc(C(C)CCN)n2)c1
InChIInChI=1S/C15H21N3O/c1-10-6-11(2)8-13(7-10)9-14-17-15(19-18-14)12(3)4-5-16/h6-8,12H,4-5,9,16H2,1-3H3
InChIKeyVFPDQPUKOFZYLP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.73
Rot. Bonds5

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

3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80539945) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80539945
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1cc(C)cc(Cc2noc(C(C)CCN)n2)c1
InChIInChI=1S/C15H21N3O/c1-10-6-11(2)8-13(7-10)9-14-17-15(19-18-14)12(3)4-5-16/h6-8,12H,4-5,9,16H2,1-3H3
InChIKeyVFPDQPUKOFZYLP-UHFFFAOYSA-N
XLogP2.73
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540050
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540079
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524258
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539896
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105697
2-methoxy-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144520
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
4-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685926
[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63758819
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80539945) is 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is Cc1cc(C)cc(Cc2noc(C(C)CCN)n2)c1.
What is the InChIKey of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is VFPDQPUKOFZYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-6-11(2)8-13(7-10)9-14-17-15(19-18-14)12(3)4-5-16/h6-8,12H,4-5,9,16H2,1-3H3.
What are the key properties of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80539945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).