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

C15H20ClN3O — CID 82890807

IUPAC3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C15H20ClN3O/c1-3-8-17-9-4-5-14-18-19-15(20-14)13-10-12(16)7-6-11(13)2/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyFLJHSYAGLPDLCB-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.63
Rot. Bonds7

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

3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 82890807) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID82890807
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C15H20ClN3O/c1-3-8-17-9-4-5-14-18-19-15(20-14)13-10-12(16)7-6-11(13)2/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyFLJHSYAGLPDLCB-UHFFFAOYSA-N
XLogP3.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.63
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-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine (CID 82890807) is 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2cc(Cl)ccc2C)o1.
What is the InChIKey of 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is FLJHSYAGLPDLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-3-8-17-9-4-5-14-18-19-15(20-14)13-10-12(16)7-6-11(13)2/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 293.80 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 82890807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).