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

C12H21N3O — CID 107925138

IUPAC(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(C2CC2(C)C)no1
InChIInChI=1S/C12H21N3O/c1-5-7(2)9(13)11-14-10(15-16-11)8-6-12(8,3)4/h7-9H,5-6,13H2,1-4H3/t7?,8?,9-/m0/s1
InChIKeyRANMLIFHTKVWOS-HACHORDNSA-N
MW223.32 g/mol
LogP2.63
Rot. Bonds4

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

(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 107925138) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID107925138
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(C2CC2(C)C)no1
InChIInChI=1S/C12H21N3O/c1-5-7(2)9(13)11-14-10(15-16-11)8-6-12(8,3)4/h7-9H,5-6,13H2,1-4H3/t7?,8?,9-/m0/s1
InChIKeyRANMLIFHTKVWOS-HACHORDNSA-N
XLogP2.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880761
(1S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900158
(1S,2S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900157
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65393257
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104880772
(1S,2S)-2-methyl-1-[3-(1-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900251
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107924492
3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 114016428
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107924584
2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
(1S)-1-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900170
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 79972361

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 107925138) is (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc(C2CC2(C)C)no1.
What is the InChIKey of (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is RANMLIFHTKVWOS-HACHORDNSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-7(2)9(13)11-14-10(15-16-11)8-6-12(8,3)4/h7-9H,5-6,13H2,1-4H3/t7?,8?,9-/m0/s1.
What are the key properties of (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 107925138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).