3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane

C13H22ClNO — CID 63762392

IUPAC3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CC1CCOCC1
InChIInChI=1S/C13H22ClNO/c14-11-7-12-1-2-13(8-11)15(12)9-10-3-5-16-6-4-10/h10-13H,1-9H2
InChIKeyABAYNCDJHISLSG-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.65
Rot. Bonds2

About 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63762392) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID63762392
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CC1CCOCC1
InChIInChI=1S/C13H22ClNO/c14-11-7-12-1-2-13(8-11)15(12)9-10-3-5-16-6-4-10/h10-13H,1-9H2
InChIKeyABAYNCDJHISLSG-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
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-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 63762392) is 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane is ClC1CC2CCC(C1)N2CC1CCOCC1.
What is the InChIKey of 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ABAYNCDJHISLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c14-11-7-12-1-2-13(8-11)15(12)9-10-3-5-16-6-4-10/h10-13H,1-9H2.
What are the key properties of 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 243.78 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63762392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).