2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine

C15H21N3O — CID 115430500

IUPAC2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H21N3O/c1-3-15(4-2,11-16)14-17-13(18-19-14)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyYCYKQZKOYWYCJY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds6

About 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine

2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine (PubChem CID 115430500) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
PubChem CID115430500
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H21N3O/c1-3-15(4-2,11-16)14-17-13(18-19-14)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3
InChIKeyYCYKQZKOYWYCJY-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430577
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
2-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430638
N-methyl-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55124024
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentan-3-amine
CID 103746603
2-ethyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308673
2-ethyl-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 113308657
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430523
2-ethyl-2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430636
2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308031
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428079
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine?
The IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine (CID 115430500) is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine.
What is the SMILES notation for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine?
The canonical SMILES for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc(Cc2ccccc2)no1.
What is the InChIKey of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine?
The InChIKey is YCYKQZKOYWYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-15(4-2,11-16)14-17-13(18-19-14)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16H2,1-2H3.
What are the key properties of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine?
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-ethylbutan-1-amine is sourced from PubChem (CID 115430500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).