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

C12H22ClNO — CID 63764350

IUPAC3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)OCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H22ClNO/c1-9(2)15-6-5-14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3
InChIKeyBCQBMNMBSZVSRZ-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.65
Rot. Bonds4

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

3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63764350) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane
PubChem CID63764350
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)OCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H22ClNO/c1-9(2)15-6-5-14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3
InChIKeyBCQBMNMBSZVSRZ-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane (CID 63764350) is 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane is CC(C)OCCN1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is BCQBMNMBSZVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-9(2)15-6-5-14-11-3-4-12(14)8-10(13)7-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(2-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 231.77 g/mol, XLogP of 2.65, 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-propan-2-yloxyethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63764350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).