3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane

C11H20ClNO — CID 63764348

IUPAC3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane
SMILESCCOCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H20ClNO/c1-2-14-6-5-13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyNLJHPJUJXREQAP-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.26
Rot. Bonds4

About 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63764348) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane
PubChem CID63764348
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane
SMILESCCOCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H20ClNO/c1-2-14-6-5-13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyNLJHPJUJXREQAP-UHFFFAOYSA-N
XLogP2.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane (CID 63764348) is 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane is CCOCCN1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is NLJHPJUJXREQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-2-14-6-5-13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 217.74 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63764348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).