5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline

C14H16BrN3O2 — CID 104609673

IUPAC5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Br)cc3N)n2)CCCC1
InChIInChI=1S/C14H16BrN3O2/c1-19-14(6-2-3-7-14)13-17-12(20-18-13)10-5-4-9(15)8-11(10)16/h4-5,8H,2-3,6-7,16H2,1H3
InChIKeyRFTIMWZKUFNRFP-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.50
Rot. Bonds3

About 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 104609673) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID104609673
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Br)cc3N)n2)CCCC1
InChIInChI=1S/C14H16BrN3O2/c1-19-14(6-2-3-7-14)13-17-12(20-18-13)10-5-4-9(15)8-11(10)16/h4-5,8H,2-3,6-7,16H2,1H3
InChIKeyRFTIMWZKUFNRFP-UHFFFAOYSA-N
XLogP3.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.50
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

4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313
4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116741607
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701426
2-amino-6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136954546
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116701543
5-chloro-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136773854
4-fluoro-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701424
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 104609683

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (CID 104609673) is 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3ccc(Br)cc3N)n2)CCCC1.
What is the InChIKey of 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RFTIMWZKUFNRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-19-14(6-2-3-7-14)13-17-12(20-18-13)10-5-4-9(15)8-11(10)16/h4-5,8H,2-3,6-7,16H2,1H3.
What are the key properties of 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 338.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 104609673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).