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

C15H18N4O — CID 62137630

IUPAC3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCCNCCCc1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C15H18N4O/c1-2-8-17-9-4-7-14-18-19-15(20-14)13-6-3-5-12(10-13)11-16/h3,5-6,10,17H,2,4,7-9H2,1H3
InChIKeyICQDLCKVQBUSCM-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.54
Rot. Bonds7

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

3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 62137630) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID62137630
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESCCCNCCCc1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C15H18N4O/c1-2-8-17-9-4-7-14-18-19-15(20-14)13-6-3-5-12(10-13)11-16/h3,5-6,10,17H,2,4,7-9H2,1H3
InChIKeyICQDLCKVQBUSCM-UHFFFAOYSA-N
XLogP2.54
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 55039506
6-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
CID 63748670
3-[5-(3-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 103211985
3-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195140
3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 55039801
N-propyl-3-(5-pyridazin-4-yl-1,3,4-oxadiazol-2-yl)propan-1-amine
CID 104672330
3-[5-(2,3-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62136756
3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138559
3-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107940869
N-[2-[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62165008
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138175

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 62137630) is 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile is CCCNCCCc1nnc(-c2cccc(C#N)c2)o1.
What is the InChIKey of 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is ICQDLCKVQBUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-8-17-9-4-7-14-18-19-15(20-14)13-6-3-5-12(10-13)11-16/h3,5-6,10,17H,2,4,7-9H2,1H3.
What are the key properties of 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(propylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 62137630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).