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

C16H14ClN3O — CID 43102262

IUPAC2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESNC(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)16-19-15(21-20-16)10-14(18)11-4-2-1-3-5-11/h1-9,14H,10,18H2
InChIKeyBIXMJSZZOSNAGV-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.63
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 43102262) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID43102262
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESNC(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)16-19-15(21-20-16)10-14(18)11-4-2-1-3-5-11/h1-9,14H,10,18H2
InChIKeyBIXMJSZZOSNAGV-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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Related Compounds

1-phenyl-2-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43627790
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
1-phenyl-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 115528982
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
CID 8522651
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
5-(2,2-diphenylethyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 752713
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
2-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 114876703
2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 63840491
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 43102262) is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is NC(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is BIXMJSZZOSNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)16-19-15(21-20-16)10-14(18)11-4-2-1-3-5-11/h1-9,14H,10,18H2.
What are the key properties of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-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 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 43102262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).