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

C16H21N3O2 — CID 116741607

IUPAC4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCOC1(c2noc(-c3ccc(N)c(C)c3)n2)CCCCC1
InChIInChI=1S/C16H21N3O2/c1-11-10-12(6-7-13(11)17)14-18-15(19-21-14)16(20-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3
InChIKeyLCBTYGONRCIBMG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.43
Rot. Bonds3

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

4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 116741607) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID116741607
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCOC1(c2noc(-c3ccc(N)c(C)c3)n2)CCCCC1
InChIInChI=1S/C16H21N3O2/c1-11-10-12(6-7-13(11)17)14-18-15(19-21-14)16(20-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3
InChIKeyLCBTYGONRCIBMG-UHFFFAOYSA-N
XLogP3.43
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.43
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-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 104612057
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904519
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609673
4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 104609683
2-chloro-4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017762
5-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743136
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
CID 116701325
2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741984
2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701463

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 116741607) is 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is COC1(c2noc(-c3ccc(N)c(C)c3)n2)CCCCC1.
What is the InChIKey of 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is LCBTYGONRCIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-10-12(6-7-13(11)17)14-18-15(19-21-14)16(20-2)8-4-3-5-9-16/h6-7,10H,3-5,8-9,17H2,1-2H3.
What are the key properties of 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 287.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 116741607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).