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

C13H17N3O2 — CID 62646611

IUPAC1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H17N3O2/c1-3-10(14)8-12-15-13(18-16-12)9-4-6-11(17-2)7-5-9/h4-7,10H,3,8,14H2,1-2H3
InChIKeyWNHVOWFBONFYPU-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.03
Rot. Bonds5

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

1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 62646611) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID62646611
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H17N3O2/c1-3-10(14)8-12-15-13(18-16-12)9-4-6-11(17-2)7-5-9/h4-7,10H,3,8,14H2,1-2H3
InChIKeyWNHVOWFBONFYPU-UHFFFAOYSA-N
XLogP2.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62921536
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 55161983
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
3-[3-(2-aminobutyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 55101558
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 62646611) is 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is WNHVOWFBONFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-10(14)8-12-15-13(18-16-12)9-4-6-11(17-2)7-5-9/h4-7,10H,3,8,14H2,1-2H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 247.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 62646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).