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

C14H26ClNO — CID 55237403

IUPAC3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)CCOCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H26ClNO/c1-11(2)5-7-17-8-6-16-13-3-4-14(16)10-12(15)9-13/h11-14H,3-10H2,1-2H3
InChIKeyHSHMYIJBTJFTGW-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.28
Rot. Bonds6

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

3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 55237403) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID55237403
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)CCOCCN1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H26ClNO/c1-11(2)5-7-17-8-6-16-13-3-4-14(16)10-12(15)9-13/h11-14H,3-10H2,1-2H3
InChIKeyHSHMYIJBTJFTGW-UHFFFAOYSA-N
XLogP3.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.28
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-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane (CID 55237403) is 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane is CC(C)CCOCCN1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is HSHMYIJBTJFTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-11(2)5-7-17-8-6-16-13-3-4-14(16)10-12(15)9-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane?
3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 259.82 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[2-(3-methylbutoxy)ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 55237403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).