2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine

C14H18BrNO2 — CID 117497131

IUPAC2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
SMILESBrc1cc2c(cc1CC1CCCN1)OCCCO2
InChIInChI=1S/C14H18BrNO2/c15-12-9-14-13(17-5-2-6-18-14)8-10(12)7-11-3-1-4-16-11/h8-9,11,16H,1-7H2
InChIKeyVNIKMTACEQWWAR-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.90
Rot. Bonds2

About 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine

2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine (PubChem CID 117497131) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
PubChem CID117497131
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
SMILESBrc1cc2c(cc1CC1CCCN1)OCCCO2
InChIInChI=1S/C14H18BrNO2/c15-12-9-14-13(17-5-2-6-18-14)8-10(12)7-11-3-1-4-16-11/h8-9,11,16H,1-7H2
InChIKeyVNIKMTACEQWWAR-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117497267
2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117497255
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrrolidine
CID 117455379
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413167
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
6-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682499
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine (CID 117497131) is 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine is Brc1cc2c(cc1CC1CCCN1)OCCCO2.
What is the InChIKey of 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
The InChIKey is VNIKMTACEQWWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-9-14-13(17-5-2-6-18-14)8-10(12)7-11-3-1-4-16-11/h8-9,11,16H,1-7H2.
What are the key properties of 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine?
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine has a molecular weight of 312.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 117497131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).