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

C14H19N3O — CID 61326456

IUPAC1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cccc(C)c2C)n1
InChIInChI=1S/C14H19N3O/c1-4-6-12(15)13-16-14(18-17-13)11-8-5-7-9(2)10(11)3/h5,7-8,12H,4,6,15H2,1-3H3
InChIKeyQTCUKVWPXOBAFS-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.15
Rot. Bonds4

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

1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 61326456) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID61326456
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cccc(C)c2C)n1
InChIInChI=1S/C14H19N3O/c1-4-6-12(15)13-16-14(18-17-13)11-8-5-7-9(2)10(11)3/h5,7-8,12H,4,6,15H2,1-3H3
InChIKeyQTCUKVWPXOBAFS-UHFFFAOYSA-N
XLogP3.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 61326456) is 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2cccc(C)c2C)n1.
What is the InChIKey of 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is QTCUKVWPXOBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-6-12(15)13-16-14(18-17-13)11-8-5-7-9(2)10(11)3/h5,7-8,12H,4,6,15H2,1-3H3.
What are the key properties of 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 61326456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).