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

C13H14BrN3O2 — CID 107813828

IUPAC2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Br)c(N)c3)n2)CCC1
InChIInChI=1S/C13H14BrN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6,15H2,1H3
InChIKeyVEPVXUORCGKPTL-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.11
Rot. Bonds3

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

2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813828) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813828
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Br)c(N)c3)n2)CCC1
InChIInChI=1S/C13H14BrN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6,15H2,1H3
InChIKeyVEPVXUORCGKPTL-UHFFFAOYSA-N
XLogP3.11
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.11
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-[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
4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
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
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904519
2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701463
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609673
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 104609683
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 104612057
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701426
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813828) is 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3ccc(Br)c(N)c3)n2)CCC1.
What is the InChIKey of 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VEPVXUORCGKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 324.18 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).