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

C12H17N3O2 — CID 104900335

IUPAC(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2occc2C)no1
InChIInChI=1S/C12H17N3O2/c1-4-7(2)9(13)12-14-11(15-17-12)10-8(3)5-6-16-10/h5-7,9H,4,13H2,1-3H3/t7-,9-/m0/s1
InChIKeyAZEMBUNXQZMEGR-CBAPKCEASA-N
MW235.29 g/mol
LogP2.68
Rot. Bonds4

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

(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900335) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900335
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2occc2C)no1
InChIInChI=1S/C12H17N3O2/c1-4-7(2)9(13)12-14-11(15-17-12)10-8(3)5-6-16-10/h5-7,9H,4,13H2,1-3H3/t7-,9-/m0/s1
InChIKeyAZEMBUNXQZMEGR-CBAPKCEASA-N
XLogP2.68
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

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Related Compounds

(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900334
ethyl 3-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 104798263
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 104807574
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
(1S,2S)-2-methyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 103832881
2-methyl-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43627786
ethyl 3-(3-methylfuran-2-yl)-1,2,4-oxadiazole-5-carboxylate
CID 104798232
2-methyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 62715364
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-ol
CID 104847382
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900335) is (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC[C@H](C)[C@H](N)c1nc(-c2occc2C)no1.
What is the InChIKey of (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is AZEMBUNXQZMEGR-CBAPKCEASA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-7(2)9(13)12-14-11(15-17-12)10-8(3)5-6-16-10/h5-7,9H,4,13H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).