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

C9H17N3O2 — CID 104900337

IUPAC2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol
SMILESCCC(C)[C@H](N)c1nc(CCO)no1
InChIInChI=1S/C9H17N3O2/c1-3-6(2)8(10)9-11-7(4-5-13)12-14-9/h6,8,13H,3-5,10H2,1-2H3/t6?,8-/m0/s1
InChIKeySMUWBJLVPLQJEM-XDKWHASVSA-N
MW199.25 g/mol
LogP0.65
Rot. Bonds5

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

2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 104900337) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID104900337
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol
SMILESCCC(C)[C@H](N)c1nc(CCO)no1
InChIInChI=1S/C9H17N3O2/c1-3-6(2)8(10)9-11-7(4-5-13)12-14-9/h6,8,13H,3-5,10H2,1-2H3/t6?,8-/m0/s1
InChIKeySMUWBJLVPLQJEM-XDKWHASVSA-N
XLogP0.65
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
2-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 107565558
5-(1-amino-2-methylbutyl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 115753218
(1S)-1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900222
(1S,2S)-2-methyl-1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900079
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
1-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116701835
2-[5-(2-amino-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 106109360
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900343
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol (CID 104900337) is 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol is CCC(C)[C@H](N)c1nc(CCO)no1.
What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is SMUWBJLVPLQJEM-XDKWHASVSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-6(2)8(10)9-11-7(4-5-13)12-14-9/h6,8,13H,3-5,10H2,1-2H3/t6?,8-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol?
2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 199.25 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-amino-2-methylbutyl]-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 104900337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).