2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C13H17N3O4 — CID 23008116

IUPAC2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1cc(-c2noc(CCN)n2)cc(OC)c1OC
InChIInChI=1S/C13H17N3O4/c1-17-9-6-8(7-10(18-2)12(9)19-3)13-15-11(4-5-14)20-16-13/h6-7H,4-5,14H2,1-3H3
InChIKeyMJEKPFYXIYPAIZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.26
Rot. Bonds6

About 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 23008116) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID23008116
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1cc(-c2noc(CCN)n2)cc(OC)c1OC
InChIInChI=1S/C13H17N3O4/c1-17-9-6-8(7-10(18-2)12(9)19-3)13-15-11(4-5-14)20-16-13/h6-7H,4-5,14H2,1-3H3
InChIKeyMJEKPFYXIYPAIZ-UHFFFAOYSA-N
XLogP1.26
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
2-[3-(3-ethyl-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96662993
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 120842477
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 82358645
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008127
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117447663
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
N-(2-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3750282

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 23008116) is 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is COc1cc(-c2noc(CCN)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is MJEKPFYXIYPAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-17-9-6-8(7-10(18-2)12(9)19-3)13-15-11(4-5-14)20-16-13/h6-7H,4-5,14H2,1-3H3.
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 279.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 23008116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).