2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine

C13H16BrNO2 — CID 117479948

IUPAC2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine
SMILESCNCCc1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H16BrNO2/c1-15-6-3-9-7-11-12(8-10(9)14)17-13(16-11)4-2-5-13/h7-8,15H,2-6H2,1H3
InChIKeyQCANWKQVDXSVOJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.86
Rot. Bonds3

About 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine

2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine (PubChem CID 117479948) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine
PubChem CID117479948
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine
SMILESCNCCc1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C13H16BrNO2/c1-15-6-3-9-7-11-12(8-10(9)14)17-13(16-11)4-2-5-13/h7-8,15H,2-6H2,1H3
InChIKeyQCANWKQVDXSVOJ-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine?
The IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine (CID 117479948) is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine is CNCCc1cc2c(cc1Br)OC1(CCC1)O2.
What is the InChIKey of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine?
The InChIKey is QCANWKQVDXSVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-15-6-3-9-7-11-12(8-10(9)14)17-13(16-11)4-2-5-13/h7-8,15H,2-6H2,1H3.
What are the key properties of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine?
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine is sourced from PubChem (CID 117479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).