1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C15H18ClN3O2 — CID 120862814

IUPAC1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(Cl)c(OC(C)c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C15H18ClN3O2/c1-9-4-5-11(16)12(8-9)20-10(2)13-18-14(19-21-13)15(17)6-3-7-15/h4-5,8,10H,3,6-7,17H2,1-2H3
InChIKeyZBMMYULGNVUNSR-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.51
Rot. Bonds4

About 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120862814) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120862814
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1ccc(Cl)c(OC(C)c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C15H18ClN3O2/c1-9-4-5-11(16)12(8-9)20-10(2)13-18-14(19-21-13)15(17)6-3-7-15/h4-5,8,10H,3,6-7,17H2,1-2H3
InChIKeyZBMMYULGNVUNSR-UHFFFAOYSA-N
XLogP3.51
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861132
1-[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859241
1-[5-[1-(2,4-dichlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853160
1-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864326
1-[5-[1-(2-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853344
1-[5-[(2,5-dichlorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859103
1-[5-[1-(2,5-dichlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858803
1-[5-(1-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853877
1-[5-[1-(4-phenylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859641
1-[5-[1-(3-fluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854157
1-[5-(1-cycloheptyloxyethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859247
1-[5-[(2,4-dimethylphenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861473

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120862814) is 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1ccc(Cl)c(OC(C)c2nc(C3(N)CCC3)no2)c1.
What is the InChIKey of 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is ZBMMYULGNVUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9-4-5-11(16)12(8-9)20-10(2)13-18-14(19-21-13)15(17)6-3-7-15/h4-5,8,10H,3,6-7,17H2,1-2H3.
What are the key properties of 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 307.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-chloro-5-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120862814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).