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

C16H23N3O2 — CID 106789676

IUPAC2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCOc1cc(C)ccc1-c1noc(C(CN)CC(C)C)n1
InChIInChI=1S/C16H23N3O2/c1-10(2)7-12(9-17)16-18-15(19-21-16)13-6-5-11(3)8-14(13)20-4/h5-6,8,10,12H,7,9,17H2,1-4H3
InChIKeyOQVVAIDYCCLQTF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds6

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

2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (PubChem CID 106789676) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
PubChem CID106789676
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCOc1cc(C)ccc1-c1noc(C(CN)CC(C)C)n1
InChIInChI=1S/C16H23N3O2/c1-10(2)7-12(9-17)16-18-15(19-21-16)13-6-5-11(3)8-14(13)20-4/h5-6,8,10,12H,7,9,17H2,1-4H3
InChIKeyOQVVAIDYCCLQTF-UHFFFAOYSA-N
XLogP3.14
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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]butan-2-amine
CID 106789680
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
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]-4-methylpentan-2-ol
CID 106793379
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
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 104881013
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 106793440
5-ethenyl-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106789413
3-(2,4-dimethoxyphenyl)-5-[(1S)-1-methoxyethyl]-1,2,4-oxadiazole
CID 95333703

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The IUPAC name of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (CID 106789676) is 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The canonical SMILES for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is COc1cc(C)ccc1-c1noc(C(CN)CC(C)C)n1.
What is the InChIKey of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The InChIKey is OQVVAIDYCCLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)7-12(9-17)16-18-15(19-21-16)13-6-5-11(3)8-14(13)20-4/h5-6,8,10,12H,7,9,17H2,1-4H3.
What are the key properties of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 106789676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).