[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3O — CID 117334554

IUPAC[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(-c2noc(CN)n2)c(C)c(C)c1C
InChIInChI=1S/C13H17N3O/c1-7-5-11(10(4)9(3)8(7)2)13-15-12(6-14)17-16-13/h5H,6,14H2,1-4H3
InChIKeyYXGPPFOGBASXGG-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.43
Rot. Bonds2

About [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117334554) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117334554
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(-c2noc(CN)n2)c(C)c(C)c1C
InChIInChI=1S/C13H17N3O/c1-7-5-11(10(4)9(3)8(7)2)13-15-12(6-14)17-16-13/h5H,6,14H2,1-4H3
InChIKeyYXGPPFOGBASXGG-UHFFFAOYSA-N
XLogP2.43
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylaniline
CID 115112711
[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117455960
[3-(3-chloro-5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387065
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117350136
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
CID 117369998

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117334554) is [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1cc(-c2noc(CN)n2)c(C)c(C)c1C.
What is the InChIKey of [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is YXGPPFOGBASXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-7-5-11(10(4)9(3)8(7)2)13-15-12(6-14)17-16-13/h5H,6,14H2,1-4H3.
What are the key properties of [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 231.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117334554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).