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

C12H15N3O3 — CID 114007041

IUPAC(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1cc(C)ccc1-c1noc([C@@H](O)CN)n1
InChIInChI=1S/C12H15N3O3/c1-7-3-4-8(10(5-7)17-2)11-14-12(18-15-11)9(16)6-13/h3-5,9,16H,6,13H2,1-2H3/t9-/m0/s1
InChIKeySDBJYHRBLRSNNV-VIFPVBQESA-N
MW249.27 g/mol
LogP1.05
Rot. Bonds4

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

(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 114007041) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID114007041
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCOc1cc(C)ccc1-c1noc([C@@H](O)CN)n1
InChIInChI=1S/C12H15N3O3/c1-7-3-4-8(10(5-7)17-2)11-14-12(18-15-11)9(16)6-13/h3-5,9,16H,6,13H2,1-2H3/t9-/m0/s1
InChIKeySDBJYHRBLRSNNV-VIFPVBQESA-N
XLogP1.05
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol with MolForge

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Related Compounds

2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 106793379
(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]pentan-2-one
CID 106793358
2-amino-1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81272933
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
2-amino-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167737
5-ethenyl-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106789413
1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 106789732
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844

Frequently Asked Questions

What is the IUPAC name of (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 114007041) is (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is COc1cc(C)ccc1-c1noc([C@@H](O)CN)n1.
What is the InChIKey of (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is SDBJYHRBLRSNNV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-3-4-8(10(5-7)17-2)11-14-12(18-15-11)9(16)6-13/h3-5,9,16H,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 249.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 114007041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).