5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine

C11H20ClN3O — CID 106957939

IUPAC5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCCC(CC)(CC)Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C11H20ClN3O/c1-5-11(6-2,7-3)13-10-15-14-9(16-10)8(4)12/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyPDFILXGIJONTCZ-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.75
Rot. Bonds6

About 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957939) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106957939
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCCC(CC)(CC)Nc1nnc(C(C)Cl)o1
InChIInChI=1S/C11H20ClN3O/c1-5-11(6-2,7-3)13-10-15-14-9(16-10)8(4)12/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyPDFILXGIJONTCZ-UHFFFAOYSA-N
XLogP3.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
5-(1-chloroethyl)-N-hexan-2-yl-1,3,4-oxadiazol-2-amine
CID 106957513
5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
CID 106958884
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(1-chloroethyl)-N-(4-methoxybutan-2-yl)-1,3,4-oxadiazol-2-amine
CID 106957996
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106957936
5-(1-chloroethyl)-N-(2-ethylsulfinylethyl)-1,3,4-oxadiazol-2-amine
CID 106958642
5-(1-chloroethyl)-N-(1-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106957599
5-(1-chloroethyl)-N-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazol-2-amine
CID 106958131
5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106957939) is 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine is CCC(CC)(CC)Nc1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PDFILXGIJONTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-5-11(6-2,7-3)13-10-15-14-9(16-10)8(4)12/h8H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 245.75 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).