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

C12H20ClN3O — CID 106957936

IUPAC5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
SMILESCCC1CCCC(Nc2nnc(C(C)Cl)o2)C1
InChIInChI=1S/C12H20ClN3O/c1-3-9-5-4-6-10(7-9)14-12-16-15-11(17-12)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,16)
InChIKeyCYVMMPVQZVYMJK-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.75
Rot. Bonds4

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

5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957936) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957936
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
SMILESCCC1CCCC(Nc2nnc(C(C)Cl)o2)C1
InChIInChI=1S/C12H20ClN3O/c1-3-9-5-4-6-10(7-9)14-12-16-15-11(17-12)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,16)
InChIKeyCYVMMPVQZVYMJK-UHFFFAOYSA-N
XLogP3.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
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

5-(1-chloroethyl)-N-(oxan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957785
5-(1-chloroethyl)-N-(2-methylcyclopentyl)-1,3,4-oxadiazol-2-amine
CID 106957754
5-[1-(ethylamino)ethyl]-N-(4-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106970199
5-[1-(methylamino)ethyl]-N-(3-methylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106968929
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-(1-chloroethyl)-N-(cyclobutylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957580
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957939
5-(1-chloroethyl)-N-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazol-2-amine
CID 106958131
4,6-dichloro-N-(3-ethylcyclohexyl)-1,3,5-triazin-2-amine
CID 64744122
5-(1-chloroethyl)-N-(1-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106957599
5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531
6-chloro-N-(3-ethylcyclohexyl)pyridin-2-amine
CID 64744124

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine (CID 106957936) is 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine is CCC1CCCC(Nc2nnc(C(C)Cl)o2)C1.
What is the InChIKey of 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CYVMMPVQZVYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-9-5-4-6-10(7-9)14-12-16-15-11(17-12)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(3-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 257.76 g/mol, XLogP of 3.75, 4 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-ethylcyclohexyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).