3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C14H16N4O — CID 55039801

IUPAC3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCCNC(C)c1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C14H16N4O/c1-3-7-16-10(2)13-17-18-14(19-13)12-6-4-5-11(8-12)9-15/h4-6,8,10,16H,3,7H2,1-2H3
InChIKeyQNNPIASUOCEOCY-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.67
Rot. Bonds5

About 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile

3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 55039801) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID55039801
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCCNC(C)c1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C14H16N4O/c1-3-7-16-10(2)13-17-18-14(19-13)12-6-4-5-11(8-12)9-15/h4-6,8,10,16H,3,7H2,1-2H3
InChIKeyQNNPIASUOCEOCY-UHFFFAOYSA-N
XLogP2.67
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]propan-1-amine
CID 62163410
N-[1-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62162718
3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62137630
N-[1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 81284443
N-[1-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62921410
N-[1-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163060
1-[5-(3-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857793
N-[1-[5-(2-bromo-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 114560892
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
2-methyl-3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]phenol
CID 82830527
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771083

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 55039801) is 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CCCNC(C)c1nnc(-c2cccc(C#N)c2)o1.
What is the InChIKey of 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is QNNPIASUOCEOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-7-16-10(2)13-17-18-14(19-13)12-6-4-5-11(8-12)9-15/h4-6,8,10,16H,3,7H2,1-2H3.
What are the key properties of 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 55039801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).