[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine

C16H21N3O — CID 81162265

IUPAC[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCc1ccc(Cc2noc(CC3(CN)CCC3)n2)cc1
InChIInChI=1S/C16H21N3O/c1-12-3-5-13(6-4-12)9-14-18-15(20-19-14)10-16(11-17)7-2-8-16/h3-6H,2,7-11,17H2,1H3
InChIKeyPOKRFTFEPRVEHW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.64
Rot. Bonds5

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

[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (PubChem CID 81162265) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
PubChem CID81162265
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
SMILESCc1ccc(Cc2noc(CC3(CN)CCC3)n2)cc1
InChIInChI=1S/C16H21N3O/c1-12-3-5-13(6-4-12)9-14-18-15(20-19-14)10-16(11-17)7-2-8-16/h3-6H,2,7-11,17H2,1H3
InChIKeyPOKRFTFEPRVEHW-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162275
[1-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161030
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutan-1-amine
CID 79845957
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
1-[[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672446
2-[5-[[1-(aminomethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 120841840
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161823
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutyl]methanamine
CID 81161290

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The IUPAC name of [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine (CID 81162265) is [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is Cc1ccc(Cc2noc(CC3(CN)CCC3)n2)cc1.
What is the InChIKey of [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
The InChIKey is POKRFTFEPRVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-3-5-13(6-4-12)9-14-18-15(20-19-14)10-16(11-17)7-2-8-16/h3-6H,2,7-11,17H2,1H3.
What are the key properties of [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine?
[1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine has a molecular weight of 271.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine is sourced from PubChem (CID 81162265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).