1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride

C9H16ClN3O2 — CID 131065542

IUPAC1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride
SMILESCC(N)c1noc(C(=O)C(C)(C)C)n1.Cl
InChIInChI=1S/C9H15N3O2.ClH/c1-5(10)7-11-8(14-12-7)6(13)9(2,3)4;/h5H,10H2,1-4H3;1H
InChIKeyYWVDLOXREGFRQO-UHFFFAOYSA-N
MW233.70 g/mol
LogP1.74
Rot. Bonds2

About 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride

1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride (PubChem CID 131065542) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride
PubChem CID131065542
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride
SMILESCC(N)c1noc(C(=O)C(C)(C)C)n1.Cl
InChIInChI=1S/C9H15N3O2.ClH/c1-5(10)7-11-8(14-12-7)6(13)9(2,3)4;/h5H,10H2,1-4H3;1H
InChIKeyYWVDLOXREGFRQO-UHFFFAOYSA-N
XLogP1.74
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 131086186
1-(5-methylsulfonyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 69459501
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104521857
1-[5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104632785
3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;ethane
CID 142291313
1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 79604309
1-(5-tert-butyl-1,2,4-thiadiazol-3-yl)ethanamine
CID 82406023
2-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137002843
(2S)-2-amino-N-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119818603
1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 112603748
3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20522298
1-[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 62589330

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride (CID 131065542) is 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride is CC(N)c1noc(C(=O)C(C)(C)C)n1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride?
The InChIKey is YWVDLOXREGFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2.ClH/c1-5(10)7-11-8(14-12-7)6(13)9(2,3)4;/h5H,10H2,1-4H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride?
1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride has a molecular weight of 233.70 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-one;hydrochloride is sourced from PubChem (CID 131065542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).