4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C13H14BrN3O — CID 47279394

IUPAC4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1)c1nc(C2CC2)no1
InChIInChI=1S/C13H14BrN3O/c1-8(15-11-6-4-10(14)5-7-11)13-16-12(17-18-13)9-2-3-9/h4-9,15H,2-3H2,1H3
InChIKeyZYQWXDUVYBDSEX-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.88
Rot. Bonds4

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

4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 47279394) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID47279394
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1)c1nc(C2CC2)no1
InChIInChI=1S/C13H14BrN3O/c1-8(15-11-6-4-10(14)5-7-11)13-16-12(17-18-13)9-2-3-9/h4-9,15H,2-3H2,1H3
InChIKeyZYQWXDUVYBDSEX-UHFFFAOYSA-N
XLogP3.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 47279394) is 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CC(Nc1ccc(Br)cc1)c1nc(C2CC2)no1.
What is the InChIKey of 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is ZYQWXDUVYBDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8(15-11-6-4-10(14)5-7-11)13-16-12(17-18-13)9-2-3-9/h4-9,15H,2-3H2,1H3.
What are the key properties of 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 308.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 47279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).