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

C16H14BrN3O — CID 62488715

IUPAC1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c1-16(18,12-5-3-2-4-6-12)15-19-14(20-21-15)11-7-9-13(17)10-8-11/h2-10H,18H2,1H3
InChIKeyDQTIKPXHOYBHKK-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.72
Rot. Bonds3

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

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 62488715) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID62488715
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCC(N)(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c1-16(18,12-5-3-2-4-6-12)15-19-14(20-21-15)11-7-9-13(17)10-8-11/h2-10H,18H2,1H3
InChIKeyDQTIKPXHOYBHKK-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 62488715) is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is CC(N)(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is DQTIKPXHOYBHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-16(18,12-5-3-2-4-6-12)15-19-14(20-21-15)11-7-9-13(17)10-8-11/h2-10H,18H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine has a molecular weight of 344.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 62488715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).