3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine

C13H19BrN2O2 — CID 113440038

IUPAC3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2cncc(Br)c2)C1OCC
InChIInChI=1S/C13H19BrN2O2/c1-3-16-11-6-12(13(11)17-4-2)18-10-5-9(14)7-15-8-10/h5,7-8,11-13,16H,3-4,6H2,1-2H3
InChIKeyXAXKPSJXWFWFKI-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.38
Rot. Bonds6

About 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine

3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine (PubChem CID 113440038) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine
PubChem CID113440038
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2cncc(Br)c2)C1OCC
InChIInChI=1S/C13H19BrN2O2/c1-3-16-11-6-12(13(11)17-4-2)18-10-5-9(14)7-15-8-10/h5,7-8,11-13,16H,3-4,6H2,1-2H3
InChIKeyXAXKPSJXWFWFKI-UHFFFAOYSA-N
XLogP2.38
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine (CID 113440038) is 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine is CCNC1CC(Oc2cncc(Br)c2)C1OCC.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine?
The InChIKey is XAXKPSJXWFWFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-16-11-6-12(13(11)17-4-2)18-10-5-9(14)7-15-8-10/h5,7-8,11-13,16H,3-4,6H2,1-2H3.
What are the key properties of 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine?
3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine has a molecular weight of 315.21 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)oxy]-2-ethoxy-N-ethylcyclobutan-1-amine is sourced from PubChem (CID 113440038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).