2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine

C13H16BrNO2 — CID 117480220

IUPAC2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESBrc1ccc(CC2CCCCN2)c2c1OCO2
InChIInChI=1S/C13H16BrNO2/c14-11-5-4-9(12-13(11)17-8-16-12)7-10-3-1-2-6-15-10/h4-5,10,15H,1-3,6-8H2
InChIKeyXPZYHECVIFHUNX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.86
Rot. Bonds2

About 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine

2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine (PubChem CID 117480220) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
PubChem CID117480220
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
SMILESBrc1ccc(CC2CCCCN2)c2c1OCO2
InChIInChI=1S/C13H16BrNO2/c14-11-5-4-9(12-13(11)17-8-16-12)7-10-3-1-2-6-15-10/h4-5,10,15H,1-3,6-8H2
InChIKeyXPZYHECVIFHUNX-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
CID 117387504
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117497267
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
2-[(5-bromothiophen-2-yl)methyl]piperidine
CID 63086364
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
2-[(3-bromo-1-benzofuran-7-yl)methyl]piperidine
CID 117474525
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine (CID 117480220) is 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine is Brc1ccc(CC2CCCCN2)c2c1OCO2.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine?
The InChIKey is XPZYHECVIFHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-4-9(12-13(11)17-8-16-12)7-10-3-1-2-6-15-10/h4-5,10,15H,1-3,6-8H2.
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine?
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine has a molecular weight of 298.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine is sourced from PubChem (CID 117480220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).