(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C13H25N3O2 — CID 104900344

IUPAC(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCCC(OCC)c1noc([C@@H](N)[C@@H](C)CC)n1
InChIInChI=1S/C13H25N3O2/c1-5-8-10(17-7-3)12-15-13(18-16-12)11(14)9(4)6-2/h9-11H,5-8,14H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyBHIUQRMUHUHLSK-JRUYECLLSA-N
MW255.36 g/mol
LogP2.99
Rot. Bonds8

About (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900344) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900344
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCCC(OCC)c1noc([C@@H](N)[C@@H](C)CC)n1
InChIInChI=1S/C13H25N3O2/c1-5-8-10(17-7-3)12-15-13(18-16-12)11(14)9(4)6-2/h9-11H,5-8,14H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyBHIUQRMUHUHLSK-JRUYECLLSA-N
XLogP2.99
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900343
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 116702190
1-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116701835
(1S,2R)-1-amino-1-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965588
(1S)-1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900222
6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 116701890
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 116732568
[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methanol
CID 116732822
2-methyl-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)butan-1-amine
CID 61319735
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894817
2-[[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 116702297

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900344) is (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCCC(OCC)c1noc([C@@H](N)[C@@H](C)CC)n1.
What is the InChIKey of (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is BHIUQRMUHUHLSK-JRUYECLLSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-8-10(17-7-3)12-15-13(18-16-12)11(14)9(4)6-2/h9-11H,5-8,14H2,1-4H3/t9-,10?,11-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 255.36 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).