[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3O2 — CID 82479873

IUPAC[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)(C)Oc1ccc(-c2noc(CN)n2)cc1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)17-10-6-4-9(5-7-10)12-15-11(8-14)18-16-12/h4-7H,8,14H2,1-3H3
InChIKeyUJHCAQMCGFZLBS-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.37
Rot. Bonds3

About [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 82479873) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID82479873
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)(C)Oc1ccc(-c2noc(CN)n2)cc1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)17-10-6-4-9(5-7-10)12-15-11(8-14)18-16-12/h4-7H,8,14H2,1-3H3
InChIKeyUJHCAQMCGFZLBS-UHFFFAOYSA-N
XLogP2.37
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112715
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117338078
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
[3-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752608
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117499167
[3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112725
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 60837895

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 82479873) is [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine is CC(C)(C)Oc1ccc(-c2noc(CN)n2)cc1.
What is the InChIKey of [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is UJHCAQMCGFZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)17-10-6-4-9(5-7-10)12-15-11(8-14)18-16-12/h4-7H,8,14H2,1-3H3.
What are the key properties of [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 247.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 82479873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).