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

C16H14BrN3O — CID 62884702

IUPAC2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c17-13-8-6-12(7-9-13)15-19-16(21-20-15)14(10-18)11-4-2-1-3-5-11/h1-9,14H,10,18H2
InChIKeyWQDGWVQHTGIDBN-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.59
Rot. Bonds4

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

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 62884702) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID62884702
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNCC(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c17-13-8-6-12(7-9-13)15-19-16(21-20-15)14(10-18)11-4-2-1-3-5-11/h1-9,14H,10,18H2
InChIKeyWQDGWVQHTGIDBN-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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Related Compounds

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884713
3-(4-methylphenyl)-5-[(1S)-1-phenylpropyl]-1,2,4-oxadiazole
CID 803156
5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-amine
CID 65416623
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 115529371
2-phenyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62884547
3-(4-methoxyphenyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 2923172
2-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 114877008
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 120842109
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 62884702) is 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is NCC(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is WQDGWVQHTGIDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-13-8-6-12(7-9-13)15-19-16(21-20-15)14(10-18)11-4-2-1-3-5-11/h1-9,14H,10,18H2.
What are the key properties of 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
2-[3-(4-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-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 62884702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).