3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

C14H17N3O2 — CID 116701543

IUPAC3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCOC1(c2noc(-c3cccc(N)c3C)n2)CCC1
InChIInChI=1S/C14H17N3O2/c1-9-10(5-3-6-11(9)15)12-16-13(17-19-12)14(18-2)7-4-8-14/h3,5-6H,4,7-8,15H2,1-2H3
InChIKeyBTWFWLSFHBUAAI-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.65
Rot. Bonds3

About 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 116701543) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID116701543
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCOC1(c2noc(-c3cccc(N)c3C)n2)CCC1
InChIInChI=1S/C14H17N3O2/c1-9-10(5-3-6-11(9)15)12-16-13(17-19-12)14(18-2)7-4-8-14/h3,5-6H,4,7-8,15H2,1-2H3
InChIKeyBTWFWLSFHBUAAI-UHFFFAOYSA-N
XLogP2.65
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136954546
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928492
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116701531
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701426
4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 116701473
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609673
4-fluoro-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701424
3-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116781646
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 116701543) is 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is COC1(c2noc(-c3cccc(N)c3C)n2)CCC1.
What is the InChIKey of 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is BTWFWLSFHBUAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-10(5-3-6-11(9)15)12-16-13(17-19-12)14(18-2)7-4-8-14/h3,5-6H,4,7-8,15H2,1-2H3.
What are the key properties of 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 259.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 116701543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).