2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

C16H14BrN3O — CID 62884713

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C16H14BrN3O/c17-14-9-5-4-8-12(14)15-19-16(21-20-15)13(10-18)11-6-2-1-3-7-11/h1-9,13H,10,18H2
InChIKeyBNLCOEHLEUDMCR-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.59
Rot. Bonds4

About 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 62884713) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID62884713
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C16H14BrN3O/c17-14-9-5-4-8-12(14)15-19-16(21-20-15)13(10-18)11-6-2-1-3-7-11/h1-9,13H,10,18H2
InChIKeyBNLCOEHLEUDMCR-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 62884713) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is NCC(c1ccccc1)c1nc(-c2ccccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is BNLCOEHLEUDMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-9-5-4-8-12(14)15-19-16(21-20-15)13(10-18)11-6-2-1-3-7-11/h1-9,13H,10,18H2.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 344.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 62884713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).