3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine

C13H16BrNO2 — CID 84815880

IUPAC3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESCc1cc2c(c(Br)c1CC1CCNC1)OCO2
InChIInChI=1S/C13H16BrNO2/c1-8-4-11-13(17-7-16-11)12(14)10(8)5-9-2-3-15-6-9/h4,9,15H,2-3,5-7H2,1H3
InChIKeySRSGZZGPUWOPNO-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.64
Rot. Bonds2

About 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine

3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine (PubChem CID 84815880) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
PubChem CID84815880
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESCc1cc2c(c(Br)c1CC1CCNC1)OCO2
InChIInChI=1S/C13H16BrNO2/c1-8-4-11-13(17-7-16-11)12(14)10(8)5-9-2-3-15-6-9/h4,9,15H,2-3,5-7H2,1H3
InChIKeySRSGZZGPUWOPNO-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117497282
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84796209
4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
CID 84812896
3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84815889
2-(4-bromo-6-methyl-1,3-benzodioxol-5-yl)morpholine
CID 117483006
1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117456902
3-[(2-bromo-6-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine
CID 84815947
6-(piperidin-3-ylmethyl)-1,3-benzodioxol-4-ol
CID 84797363
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692
3-[(6,7-dimethyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117371526

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The IUPAC name of 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine (CID 84815880) is 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The canonical SMILES for 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine is Cc1cc2c(c(Br)c1CC1CCNC1)OCO2.
What is the InChIKey of 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The InChIKey is SRSGZZGPUWOPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-4-11-13(17-7-16-11)12(14)10(8)5-9-2-3-15-6-9/h4,9,15H,2-3,5-7H2,1H3.
What are the key properties of 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine has a molecular weight of 298.18 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine is sourced from PubChem (CID 84815880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).