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

C16H14ClN3O — CID 62099258

IUPAC1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C16H14ClN3O/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2
InChIKeyNDTKJBISABKGAY-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.63
Rot. Bonds4

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

1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 62099258) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID62099258
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C16H14ClN3O/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2
InChIKeyNDTKJBISABKGAY-UHFFFAOYSA-N
XLogP3.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 62099258) is 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is NC(Cc1ccccc1)c1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is NDTKJBISABKGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)14(18)10-11-6-2-1-3-7-11/h1-9,14H,10,18H2.
What are the key properties of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 299.76 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 62099258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).