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

C16H23N3O2 — CID 106789732

IUPAC1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCOc1cc(C)ccc1-c1noc(CC(N)C(C)(C)C)n1
InChIInChI=1S/C16H23N3O2/c1-10-6-7-11(12(8-10)20-5)15-18-14(21-19-15)9-13(17)16(2,3)4/h6-8,13H,9,17H2,1-5H3
InChIKeyZWJITPLEBRTHST-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.97
Rot. Bonds4

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

1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (PubChem CID 106789732) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
PubChem CID106789732
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCOc1cc(C)ccc1-c1noc(CC(N)C(C)(C)C)n1
InChIInChI=1S/C16H23N3O2/c1-10-6-7-11(12(8-10)20-5)15-18-14(21-19-15)9-13(17)16(2,3)4/h6-8,13H,9,17H2,1-5H3
InChIKeyZWJITPLEBRTHST-UHFFFAOYSA-N
XLogP2.97
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 106793440
N-ethyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106793455
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
1-cyclopropyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106789559
(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114007041
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
5-(diethoxymethyl)-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106793354
3,3-dimethyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347365
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 106793379
3,3-dimethyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348786

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (CID 106789732) is 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine is COc1cc(C)ccc1-c1noc(CC(N)C(C)(C)C)n1.
What is the InChIKey of 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
The InChIKey is ZWJITPLEBRTHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10-6-7-11(12(8-10)20-5)15-18-14(21-19-15)9-13(17)16(2,3)4/h6-8,13H,9,17H2,1-5H3.
What are the key properties of 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine has a molecular weight of 289.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 106789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).