3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine

C14H18BrNO2 — CID 117497278

IUPAC3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESCc1c(Br)c(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-13(15)11(5-10-3-2-4-16-7-10)6-12-14(9)18-8-17-12/h6,10,16H,2-5,7-8H2,1H3
InChIKeyQOYALUFVCAXEQF-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.03
Rot. Bonds2

About 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine

3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 117497278) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
PubChem CID117497278
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESCc1c(Br)c(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-13(15)11(5-10-3-2-4-16-7-10)6-12-14(9)18-8-17-12/h6,10,16H,2-5,7-8H2,1H3
InChIKeyQOYALUFVCAXEQF-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84815889
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84796209
3-[(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117452568
3-[(6,7-dimethyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117371526
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
3-[[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]methyl]piperidine
CID 117417365
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
3-[[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]methyl]piperidine
CID 117448101
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 116987864
3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]piperidine
CID 116925655

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The IUPAC name of 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine (CID 117497278) is 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The canonical SMILES for 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine is Cc1c(Br)c(CC2CCCNC2)cc2c1OCO2.
What is the InChIKey of 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine?
The InChIKey is QOYALUFVCAXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-13(15)11(5-10-3-2-4-16-7-10)6-12-14(9)18-8-17-12/h6,10,16H,2-5,7-8H2,1H3.
What are the key properties of 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine?
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 312.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 117497278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).