1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C16H20ClN3O2 — CID 120863891

IUPAC1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc2c(cc1C)OC(c1nc(C3(N)CCC3)no1)C2.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-9-6-11-8-13(20-12(11)7-10(9)2)14-18-15(19-21-14)16(17)4-3-5-16;/h6-7,13H,3-5,8,17H2,1-2H3;1H
InChIKeyRIMVTDBOVKMQHW-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.12
Rot. Bonds2

About 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120863891) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120863891
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc2c(cc1C)OC(c1nc(C3(N)CCC3)no1)C2.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-9-6-11-8-13(20-12(11)7-10(9)2)14-18-15(19-21-14)16(17)4-3-5-16;/h6-7,13H,3-5,8,17H2,1-2H3;1H
InChIKeyRIMVTDBOVKMQHW-UHFFFAOYSA-N
XLogP3.12
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862589
1-[5-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856007
1-[5-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61354306
1-[5-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61351721
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 120860230
1-[5-(5-methyloxolan-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 81327799
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-tert-butylpyrrolidin-2-one;hydrochloride
CID 120861175
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861773
1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
CID 55091396
1-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 62589652
1-[5-[2-(3,5-dichlorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864773
1-[5-[2-(3,5-dichlorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864774

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120863891) is 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1cc2c(cc1C)OC(c1nc(C3(N)CCC3)no1)C2.Cl.
What is the InChIKey of 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is RIMVTDBOVKMQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-9-6-11-8-13(20-12(11)7-10(9)2)14-18-15(19-21-14)16(17)4-3-5-16;/h6-7,13H,3-5,8,17H2,1-2H3;1H.
What are the key properties of 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120863891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).