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

C16H22ClN3O2 — CID 120861179

IUPAC1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc(C)cc(OCCc2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-11-8-12(2)10-13(9-11)20-7-4-14-18-15(19-21-14)16(17)5-3-6-16;/h8-10H,3-7,17H2,1-2H3;1H
InChIKeyLZJYKTMXUITULA-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.07
Rot. Bonds5

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

1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861179) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861179
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1cc(C)cc(OCCc2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-11-8-12(2)10-13(9-11)20-7-4-14-18-15(19-21-14)16(17)5-3-6-16;/h8-10H,3-7,17H2,1-2H3;1H
InChIKeyLZJYKTMXUITULA-UHFFFAOYSA-N
XLogP3.07
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862580
1-[5-[2-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864528
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
1-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859393
1-[5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858621
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859920
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863268
1-[5-[(3,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857455
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120851873
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861179) is 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1cc(C)cc(OCCc2nc(C3(N)CCC3)no2)c1.Cl.
What is the InChIKey of 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is LZJYKTMXUITULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-11-8-12(2)10-13(9-11)20-7-4-14-18-15(19-21-14)16(17)5-3-6-16;/h8-10H,3-7,17H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3,5-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).