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

C9H16ClN3O2 — CID 106957127

IUPAC5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(CCOC)c1nnc(CCCl)o1
InChIInChI=1S/C9H16ClN3O2/c1-3-13(6-7-14-2)9-12-11-8(15-9)4-5-10/h3-7H2,1-2H3
InChIKeyKOHXQCCBFLVBDF-UHFFFAOYSA-N
MW233.70 g/mol
LogP1.32
Rot. Bonds7

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

5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957127) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957127
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
SMILESCCN(CCOC)c1nnc(CCCl)o1
InChIInChI=1S/C9H16ClN3O2/c1-3-13(6-7-14-2)9-12-11-8(15-9)4-5-10/h3-7H2,1-2H3
InChIKeyKOHXQCCBFLVBDF-UHFFFAOYSA-N
XLogP1.32
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine (CID 106957127) is 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine is CCN(CCOC)c1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is KOHXQCCBFLVBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c1-3-13(6-7-14-2)9-12-11-8(15-9)4-5-10/h3-7H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 233.70 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-ethyl-N-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).