(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C11H19N3O2 — CID 107565376

IUPAC(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(C2CCCOC2)no1
InChIInChI=1S/C11H19N3O2/c1-2-4-9(12)11-13-10(14-16-11)8-5-3-6-15-7-8/h8-9H,2-7,12H2,1H3/t8?,9-/m0/s1
InChIKeyGCPCRWBSKCRGHG-GKAPJAKFSA-N
MW225.29 g/mol
LogP1.76
Rot. Bonds4

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

(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565376) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565376
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(C2CCCOC2)no1
InChIInChI=1S/C11H19N3O2/c1-2-4-9(12)11-13-10(14-16-11)8-5-3-6-15-7-8/h8-9H,2-7,12H2,1H3/t8?,9-/m0/s1
InChIKeyGCPCRWBSKCRGHG-GKAPJAKFSA-N
XLogP1.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565388
1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65402444
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474608
2-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109266
2-methoxy-1-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81085041
2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 65332273
(1R)-1-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565401
2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 65222397
(1S)-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144988
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65395345
1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65333737
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565376) is (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@H](N)c1nc(C2CCCOC2)no1.
What is the InChIKey of (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is GCPCRWBSKCRGHG-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-4-9(12)11-13-10(14-16-11)8-5-3-6-15-7-8/h8-9H,2-7,12H2,1H3/t8?,9-/m0/s1.
What are the key properties of (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 225.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).