3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C14H19NO2 — CID 84696872

IUPAC3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCc1c(C2CCNC2)ccc2c1OCCCO2
InChIInChI=1S/C14H19NO2/c1-10-12(11-5-6-15-9-11)3-4-13-14(10)17-8-2-7-16-13/h3-4,11,15H,2,5-9H2,1H3
InChIKeyOVTMLLBTYLPIEI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds1

About 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 84696872) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID84696872
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCc1c(C2CCNC2)ccc2c1OCCCO2
InChIInChI=1S/C14H19NO2/c1-10-12(11-5-6-15-9-11)3-4-13-14(10)17-8-2-7-16-13/h3-4,11,15H,2,5-9H2,1H3
InChIKeyOVTMLLBTYLPIEI-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 84684759
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117346620
3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
3-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117371269
3-(2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 82602979
4-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidine
CID 117338822
4-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117418008
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
5-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117315855
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117456993

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 84696872) is 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is Cc1c(C2CCNC2)ccc2c1OCCCO2.
What is the InChIKey of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is OVTMLLBTYLPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-12(11-5-6-15-9-11)3-4-13-14(10)17-8-2-7-16-13/h3-4,11,15H,2,5-9H2,1H3.
What are the key properties of 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 233.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 84696872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).