1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine

C14H17N3O — CID 79845156

IUPAC1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
SMILESCc1cccc(-c2noc(CC3(N)CCC3)n2)c1
InChIInChI=1S/C14H17N3O/c1-10-4-2-5-11(8-10)13-16-12(18-17-13)9-14(15)6-3-7-14/h2,4-5,8H,3,6-7,9,15H2,1H3
InChIKeyATBHHTZEEQUQMR-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.47
Rot. Bonds3

About 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine (PubChem CID 79845156) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
PubChem CID79845156
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
SMILESCc1cccc(-c2noc(CC3(N)CCC3)n2)c1
InChIInChI=1S/C14H17N3O/c1-10-4-2-5-11(8-10)13-16-12(18-17-13)9-14(15)6-3-7-14/h2,4-5,8H,3,6-7,9,15H2,1H3
InChIKeyATBHHTZEEQUQMR-UHFFFAOYSA-N
XLogP2.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845872
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64671450
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 107916355
1-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104880712
1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845457
1-[[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104797801
1-[[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845555
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671445
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846588
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 82788176

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine (CID 79845156) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine is Cc1cccc(-c2noc(CC3(N)CCC3)n2)c1.
What is the InChIKey of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
The InChIKey is ATBHHTZEEQUQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-4-2-5-11(8-10)13-16-12(18-17-13)9-14(15)6-3-7-14/h2,4-5,8H,3,6-7,9,15H2,1H3.
What are the key properties of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine?
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine has a molecular weight of 243.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 79845156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).