2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine

C14H18BrNO2 — CID 117497255

IUPAC2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
SMILESCc1c(CC2CCCN2)cc2c(c1Br)OCCO2
InChIInChI=1S/C14H18BrNO2/c1-9-10(7-11-3-2-4-16-11)8-12-14(13(9)15)18-6-5-17-12/h8,11,16H,2-7H2,1H3
InChIKeyYGOQJDLVIZUPLF-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.82
Rot. Bonds2

About 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine

2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine (PubChem CID 117497255) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
PubChem CID117497255
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
SMILESCc1c(CC2CCCN2)cc2c(c1Br)OCCO2
InChIInChI=1S/C14H18BrNO2/c1-9-10(7-11-3-2-4-16-11)8-12-14(13(9)15)18-6-5-17-12/h8,11,16H,2-7H2,1H3
InChIKeyYGOQJDLVIZUPLF-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine 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-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117497267
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
2-[[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrrolidine
CID 117455379
2-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812952
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413167
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine (CID 117497255) is 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine is Cc1c(CC2CCCN2)cc2c(c1Br)OCCO2.
What is the InChIKey of 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine?
The InChIKey is YGOQJDLVIZUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-10(7-11-3-2-4-16-11)8-12-14(13(9)15)18-6-5-17-12/h8,11,16H,2-7H2,1H3.
What are the key properties of 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine?
2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine has a molecular weight of 312.21 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine is sourced from PubChem (CID 117497255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).