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

C14H19N3O2 — CID 106789680

IUPAC3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1cc(C)ccc1-c1noc(C(C)C(C)N)n1
InChIInChI=1S/C14H19N3O2/c1-8-5-6-11(12(7-8)18-4)13-16-14(19-17-13)9(2)10(3)15/h5-7,9-10H,15H2,1-4H3
InChIKeyHBWIZWCGNWHDFN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.50
Rot. Bonds4

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

3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 106789680) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID106789680
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1cc(C)ccc1-c1noc(C(C)C(C)N)n1
InChIInChI=1S/C14H19N3O2/c1-8-5-6-11(12(7-8)18-4)13-16-14(19-17-13)9(2)10(3)15/h5-7,9-10H,15H2,1-4H3
InChIKeyHBWIZWCGNWHDFN-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114007041
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 106793379
5-(diethoxymethyl)-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106793354
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106793358
1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 106789732
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248
(1R)-1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanamine
CID 106793249
5-ethenyl-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106789413

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 106789680) is 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is COc1cc(C)ccc1-c1noc(C(C)C(C)N)n1.
What is the InChIKey of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HBWIZWCGNWHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-8-5-6-11(12(7-8)18-4)13-16-14(19-17-13)9(2)10(3)15/h5-7,9-10H,15H2,1-4H3.
What are the key properties of 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 261.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 106789680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).