4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile

C18H16N4O — CID 69049156

IUPAC4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nnc(-c3cccc(CCN)c3)o2)cc1
InChIInChI=1S/C18H16N4O/c19-9-8-13-2-1-3-16(10-13)18-22-21-17(23-18)11-14-4-6-15(12-20)7-5-14/h1-7,10H,8-9,11,19H2
InChIKeyXYRUETPXHHPTIJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.70
Rot. Bonds5

About 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile

4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile (PubChem CID 69049156) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile
PubChem CID69049156
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2nnc(-c3cccc(CCN)c3)o2)cc1
InChIInChI=1S/C18H16N4O/c19-9-8-13-2-1-3-16(10-13)18-22-21-17(23-18)11-14-4-6-15(12-20)7-5-14/h1-7,10H,8-9,11,19H2
InChIKeyXYRUETPXHHPTIJ-UHFFFAOYSA-N
XLogP2.70
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile (CID 69049156) is 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cc2nnc(-c3cccc(CCN)c3)o2)cc1.
What is the InChIKey of 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile?
The InChIKey is XYRUETPXHHPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-9-8-13-2-1-3-16(10-13)18-22-21-17(23-18)11-14-4-6-15(12-20)7-5-14/h1-7,10H,8-9,11,19H2.
What are the key properties of 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile?
4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2-aminoethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 69049156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).