(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol

C12H15N3O4 — CID 93251327

IUPAC(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1ccc(-c2noc([C@@H](N)CO)n2)cc1OC
InChIInChI=1S/C12H15N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-14-12(19-15-11)8(13)6-16/h3-5,8,16H,6,13H2,1-2H3/t8-/m0/s1
InChIKeyZSHXAYGONBPJNN-QMMMGPOBSA-N
MW265.27 g/mol
LogP0.75
Rot. Bonds5

About (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 93251327) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID93251327
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1ccc(-c2noc([C@@H](N)CO)n2)cc1OC
InChIInChI=1S/C12H15N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-14-12(19-15-11)8(13)6-16/h3-5,8,16H,6,13H2,1-2H3/t8-/m0/s1
InChIKeyZSHXAYGONBPJNN-QMMMGPOBSA-N
XLogP0.75
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
2-amino-2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81491989
4-[5-[(1S)-1-aminopentyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136718542
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(1S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145066
4-[5-[(1R)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136969288
2-amino-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 43514739
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
CID 107922504
2-amino-2-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 63097003
1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 93251327) is (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol is COc1ccc(-c2noc([C@@H](N)CO)n2)cc1OC.
What is the InChIKey of (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is ZSHXAYGONBPJNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-17-9-4-3-7(5-10(9)18-2)11-14-12(19-15-11)8(13)6-16/h3-5,8,16H,6,13H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 265.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 93251327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).