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

C9H14ClN3O2 — CID 106957785

IUPAC5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NC2CCCOC2)o1
InChIInChI=1S/C9H14ClN3O2/c1-6(10)8-12-13-9(15-8)11-7-3-2-4-14-5-7/h6-7H,2-5H2,1H3,(H,11,13)
InChIKeyIAYUNNKDIBBBDM-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.96
Rot. Bonds3

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

5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957785) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106957785
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NC2CCCOC2)o1
InChIInChI=1S/C9H14ClN3O2/c1-6(10)8-12-13-9(15-8)11-7-3-2-4-14-5-7/h6-7H,2-5H2,1H3,(H,11,13)
InChIKeyIAYUNNKDIBBBDM-UHFFFAOYSA-N
XLogP1.96
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106957936
5-(1-chloroethyl)-N-(2-methylcyclopentyl)-1,3,4-oxadiazol-2-amine
CID 106957754
5-(1-chloroethyl)-N-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazol-2-amine
CID 106958131
5-(1-chloroethyl)-N-(1-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106957599
5-(1-chloroethyl)-N-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106956662
5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-[1-(methylamino)ethyl]-N-(3-methylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106968929
5-[1-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106971003
N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957939

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106957785) is 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NC2CCCOC2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is IAYUNNKDIBBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-6(10)8-12-13-9(15-8)11-7-3-2-4-14-5-7/h6-7H,2-5H2,1H3,(H,11,13).
What are the key properties of 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 231.68 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).