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

C12H15N3O — CID 117309504

IUPAC[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(-c2noc(CN)n2)cc(C)c1C
InChIInChI=1S/C12H15N3O/c1-7-4-10(5-8(2)9(7)3)12-14-11(6-13)16-15-12/h4-5H,6,13H2,1-3H3
InChIKeyIJEBYBKTBBFCQQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.12
Rot. Bonds2

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

[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117309504) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117309504
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(-c2noc(CN)n2)cc(C)c1C
InChIInChI=1S/C12H15N3O/c1-7-4-10(5-8(2)9(7)3)12-14-11(6-13)16-15-12/h4-5H,6,13H2,1-3H3
InChIKeyIJEBYBKTBBFCQQ-UHFFFAOYSA-N
XLogP2.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylaniline
CID 115112711
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
CID 117369998
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
[3-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 97179423
[3-(4-butan-2-yloxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 102548076
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-(3,5-difluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117395925
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117309504) is [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1cc(-c2noc(CN)n2)cc(C)c1C.
What is the InChIKey of [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is IJEBYBKTBBFCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-7-4-10(5-8(2)9(7)3)12-14-11(6-13)16-15-12/h4-5H,6,13H2,1-3H3.
What are the key properties of [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 217.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117309504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).