3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane

C13H25NO2 — CID 134506076

IUPAC3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane
SMILESCCC(C)N1CC2CC(C1)C2OCCOC
InChIInChI=1S/C13H25NO2/c1-4-10(2)14-8-11-7-12(9-14)13(11)16-6-5-15-3/h10-13H,4-9H2,1-3H3
InChIKeyUGHMVMPADILLSD-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.77
Rot. Bonds6

About 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane

3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane (PubChem CID 134506076) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane
PubChem CID134506076
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane
SMILESCCC(C)N1CC2CC(C1)C2OCCOC
InChIInChI=1S/C13H25NO2/c1-4-10(2)14-8-11-7-12(9-14)13(11)16-6-5-15-3/h10-13H,4-9H2,1-3H3
InChIKeyUGHMVMPADILLSD-UHFFFAOYSA-N
XLogP1.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane (CID 134506076) is 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane is CCC(C)N1CC2CC(C1)C2OCCOC.
What is the InChIKey of 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane?
The InChIKey is UGHMVMPADILLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-10(2)14-8-11-7-12(9-14)13(11)16-6-5-15-3/h10-13H,4-9H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane?
3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane has a molecular weight of 227.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 134506076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).