4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine

C13H23N3O2 — CID 102629529

IUPAC4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCOCc1noc(C2CCC(N)C(C)C2(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-8-10(14)6-5-9(13(8,2)3)12-15-11(7-17-4)16-18-12/h8-10H,5-7,14H2,1-4H3
InChIKeyJXABTOVNVXZGOB-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.08
Rot. Bonds3

About 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine

4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 102629529) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine
PubChem CID102629529
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCOCc1noc(C2CCC(N)C(C)C2(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-8-10(14)6-5-9(13(8,2)3)12-15-11(7-17-4)16-18-12/h8-10H,5-7,14H2,1-4H3
InChIKeyJXABTOVNVXZGOB-UHFFFAOYSA-N
XLogP2.08
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine (CID 102629529) is 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine is COCc1noc(C2CCC(N)C(C)C2(C)C)n1.
What is the InChIKey of 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is JXABTOVNVXZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8-10(14)6-5-9(13(8,2)3)12-15-11(7-17-4)16-18-12/h8-10H,5-7,14H2,1-4H3.
What are the key properties of 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine?
4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 253.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 102629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).