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

C13H16BrNO2 — CID 84815889

IUPAC3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESBrc1cc(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2/c14-11-5-10(4-9-2-1-3-15-7-9)6-12-13(11)17-8-16-12/h5-6,9,15H,1-4,7-8H2
InChIKeySGSIFEKSQODAME-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.72
Rot. Bonds2

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

3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 84815889) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
PubChem CID84815889
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
SMILESBrc1cc(CC2CCCNC2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2/c14-11-5-10(4-9-2-1-3-15-7-9)6-12-13(11)17-8-16-12/h5-6,9,15H,1-4,7-8H2
InChIKeySGSIFEKSQODAME-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 116987864
7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 119463931
1-[2-bromo-4-(piperidin-3-ylmethyl)phenyl]-N,N-dimethylmethanamine
CID 117496154
3-[(6,7-dimethyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117371526
3-[[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]methyl]piperidine
CID 117417365
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84796209
3-[(3-bromo-4-cyclopropylphenyl)methyl]piperidine
CID 84815306
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine
CID 117486667

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine?
The IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine (CID 84815889) is 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine?
The canonical SMILES for 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine is Brc1cc(CC2CCCNC2)cc2c1OCO2.
What is the InChIKey of 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine?
The InChIKey is SGSIFEKSQODAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-10(4-9-2-1-3-15-7-9)6-12-13(11)17-8-16-12/h5-6,9,15H,1-4,7-8H2.
What are the key properties of 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine?
3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 298.18 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 84815889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).