N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine

C13H15Cl2N3O — CID 110456522

IUPACN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
SMILESClCCCc1nnc(NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18)
InChIKeyOTWIUONSIKNRJK-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.55
Rot. Bonds7

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

N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine (PubChem CID 110456522) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
PubChem CID110456522
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
SMILESClCCCc1nnc(NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18)
InChIKeyOTWIUONSIKNRJK-UHFFFAOYSA-N
XLogP3.55
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine (CID 110456522) is N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine is ClCCCc1nnc(NCCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is OTWIUONSIKNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 300.19 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 110456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).