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

C15H18ClN3O3 — CID 120864155

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc4c(c3)OCCO4)n2)CCC1
InChIInChI=1S/C15H17N3O3.ClH/c16-15(4-1-5-15)14-17-13(21-18-14)9-10-2-3-11-12(8-10)20-7-6-19-11;/h2-3,8H,1,4-7,9,16H2;1H
InChIKeyCLJOVEBPZPXSCC-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.19
Rot. Bonds3

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

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864155) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864155
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc4c(c3)OCCO4)n2)CCC1
InChIInChI=1S/C15H17N3O3.ClH/c16-15(4-1-5-15)14-17-13(21-18-14)9-10-2-3-11-12(8-10)20-7-6-19-11;/h2-3,8H,1,4-7,9,16H2;1H
InChIKeyCLJOVEBPZPXSCC-UHFFFAOYSA-N
XLogP2.19
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860856
1-[5-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860723
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61352533
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858568
1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353308
1-[5-[(1-methylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857193
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859760
N-[4-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]cyclopropanecarboxamide
CID 120863866
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864155) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(Cc3ccc4c(c3)OCCO4)n2)CCC1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is CLJOVEBPZPXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c16-15(4-1-5-15)14-17-13(21-18-14)9-10-2-3-11-12(8-10)20-7-6-19-11;/h2-3,8H,1,4-7,9,16H2;1H.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).