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

C15H21N3O2 — CID 62921536

IUPAC1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cccc(OC(C)C)c2)n1
InChIInChI=1S/C15H21N3O2/c1-4-12(16)9-14-17-15(20-18-14)11-6-5-7-13(8-11)19-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3
InChIKeyKOZNCKLONNOXFK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds6

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

1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 62921536) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID62921536
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cccc(OC(C)C)c2)n1
InChIInChI=1S/C15H21N3O2/c1-4-12(16)9-14-17-15(20-18-14)11-6-5-7-13(8-11)19-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3
InChIKeyKOZNCKLONNOXFK-UHFFFAOYSA-N
XLogP2.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62921190
3-[3-(2-aminobutyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 55101558
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
2,2-dimethyl-1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62920689
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
3-(4-chlorophenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779237
1-[5-(5-iodothiophen-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 79683529
1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 114018605
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 62921536) is 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2cccc(OC(C)C)c2)n1.
What is the InChIKey of 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is KOZNCKLONNOXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-12(16)9-14-17-15(20-18-14)11-6-5-7-13(8-11)19-10(2)3/h5-8,10,12H,4,9,16H2,1-3H3.
What are the key properties of 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 275.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 62921536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).