1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C12H20ClN3O2 — CID 120858997

IUPAC1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESC=CCCOC(C)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C12H19N3O2.ClH/c1-3-4-8-16-9(2)10-14-11(15-17-10)12(13)6-5-7-12;/h3,9H,1,4-8,13H2,2H3;1H
InChIKeyHXAXMMGKFBLXMB-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.48
Rot. Bonds6

About 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120858997) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120858997
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESC=CCCOC(C)c1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C12H19N3O2.ClH/c1-3-4-8-16-9(2)10-14-11(15-17-10)12(13)6-5-7-12;/h3,9H,1,4-8,13H2,2H3;1H
InChIKeyHXAXMMGKFBLXMB-UHFFFAOYSA-N
XLogP2.48
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1-phenylmethoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853454
1-[5-(1-cycloheptyloxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859247
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859641
1-[5-(1-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861523
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[1-(azepan-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859136
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;hydrochloride
CID 120854836
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862814
1-[5-[1-(2-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853344
1-[5-[(1S)-1-(dimethylamino)-2-methylpropyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857536
1-[5-(1-cyclopentyloxypropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862319

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120858997) is 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is C=CCCOC(C)c1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is HXAXMMGKFBLXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.ClH/c1-3-4-8-16-9(2)10-14-11(15-17-10)12(13)6-5-7-12;/h3,9H,1,4-8,13H2,2H3;1H.
What are the key properties of 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-but-3-enoxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120858997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).