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

C15H21N3O — CID 62367459

IUPAC1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(CCc2cccc(C)c2)n1
InChIInChI=1S/C15H21N3O/c1-3-5-13(16)15-17-14(19-18-15)9-8-12-7-4-6-11(2)10-12/h4,6-7,10,13H,3,5,8-9,16H2,1-2H3
InChIKeyTWBLWECLBAOIFV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.96
Rot. Bonds6

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

1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 62367459) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID62367459
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(CCc2cccc(C)c2)n1
InChIInChI=1S/C15H21N3O/c1-3-5-13(16)15-17-14(19-18-15)9-8-12-7-4-6-11(2)10-12/h4,6-7,10,13H,3,5,8-9,16H2,1-2H3
InChIKeyTWBLWECLBAOIFV-UHFFFAOYSA-N
XLogP2.96
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.96
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-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 62367459) is 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(CCc2cccc(C)c2)n1.
What is the InChIKey of 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is TWBLWECLBAOIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-5-13(16)15-17-14(19-18-15)9-8-12-7-4-6-11(2)10-12/h4,6-7,10,13H,3,5,8-9,16H2,1-2H3.
What are the key properties of 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 62367459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).