3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine

C13H16BrNO2 — CID 117480079

IUPAC3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
SMILESCOc1cc(C2CCNC2)c(Br)c2c1OCC2
InChIInChI=1S/C13H16BrNO2/c1-16-11-6-10(8-2-4-15-7-8)12(14)9-3-5-17-13(9)11/h6,8,15H,2-5,7H2,1H3
InChIKeyDNEKGMRRFQGYNM-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.47
Rot. Bonds2

About 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine

3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine (PubChem CID 117480079) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine.

Molecular Properties

Compound Name3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
PubChem CID117480079
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine
SMILESCOc1cc(C2CCNC2)c(Br)c2c1OCC2
InChIInChI=1S/C13H16BrNO2/c1-16-11-6-10(8-2-4-15-7-8)12(14)9-3-5-17-13(9)11/h6,8,15H,2-5,7H2,1H3
InChIKeyDNEKGMRRFQGYNM-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)piperidine
CID 117423076
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-(2-bromo-3-methoxyphenyl)pyrrolidine
CID 83730898
5-bromo-7-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117483149
3-(5-tert-butyl-4-methoxy-2-methylphenyl)pyrrolidine
CID 82498615
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117434905
3-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine
CID 117495082
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157
3-(4-bromo-3-methoxy-5-methylphenyl)pyrrolidine
CID 84808965
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-(5-fluoro-4-methoxy-2-methylphenyl)pyrrolidine
CID 84780694

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The IUPAC name of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine (CID 117480079) is 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine.
What is the SMILES notation for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The canonical SMILES for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine is COc1cc(C2CCNC2)c(Br)c2c1OCC2.
What is the InChIKey of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
The InChIKey is DNEKGMRRFQGYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-16-11-6-10(8-2-4-15-7-8)12(14)9-3-5-17-13(9)11/h6,8,15H,2-5,7H2,1H3.
What are the key properties of 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine?
3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine has a molecular weight of 298.18 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)pyrrolidine is sourced from PubChem (CID 117480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).