2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine

C13H16BrNO2 — CID 117480024

IUPAC2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(Br)c(C2CCCCN2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2/c1-8-12(14)9(10-4-2-3-5-15-10)6-11-13(8)17-7-16-11/h6,10,15H,2-5,7H2,1H3
InChIKeyCOBDTXKZUXJUBH-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.30
Rot. Bonds1

About 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine

2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine (PubChem CID 117480024) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine.

Molecular Properties

Compound Name2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
PubChem CID117480024
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(Br)c(C2CCCCN2)cc2c1OCO2
InChIInChI=1S/C13H16BrNO2/c1-8-12(14)9(10-4-2-3-5-15-10)6-11-13(8)17-7-16-11/h6,10,15H,2-5,7H2,1H3
InChIKeyCOBDTXKZUXJUBH-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117423106
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
CID 117486174
(2R)-2-(1,3-benzodioxol-4-yl)piperidine;hydrochloride
CID 171195463
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117480070
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278
2-(3-bromo-4-fluoro-2-methylphenyl)piperidine
CID 84809680
2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117385569
2-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436351
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117371289
2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)piperidine
CID 117376371
5-fluoro-7-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385564

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine?
The IUPAC name of 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine (CID 117480024) is 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine.
What is the SMILES notation for 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine?
The canonical SMILES for 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine is Cc1c(Br)c(C2CCCCN2)cc2c1OCO2.
What is the InChIKey of 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine?
The InChIKey is COBDTXKZUXJUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-12(14)9(10-4-2-3-5-15-10)6-11-13(8)17-7-16-11/h6,10,15H,2-5,7H2,1H3.
What are the key properties of 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine?
2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine has a molecular weight of 298.18 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)piperidine is sourced from PubChem (CID 117480024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).