3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine

C14H18ClN3O — CID 55039506

IUPAC3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H18ClN3O/c1-2-8-16-9-4-7-13-17-18-14(19-13)11-5-3-6-12(15)10-11/h3,5-6,10,16H,2,4,7-9H2,1H3
InChIKeySOUOQQFIJHMSSZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.32
Rot. Bonds7

About 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine

3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 55039506) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID55039506
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C14H18ClN3O/c1-2-8-16-9-4-7-13-17-18-14(19-13)11-5-3-6-12(15)10-11/h3,5-6,10,16H,2,4,7-9H2,1H3
InChIKeySOUOQQFIJHMSSZ-UHFFFAOYSA-N
XLogP3.32
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (CID 55039506) is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is SOUOQQFIJHMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-2-8-16-9-4-7-13-17-18-14(19-13)11-5-3-6-12(15)10-11/h3,5-6,10,16H,2,4,7-9H2,1H3.
What are the key properties of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 279.77 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 55039506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).