2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine

C16H23NO2 — CID 66465345

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine
SMILESCCCC1(c2ccc3c(c2)OCCCO3)CCCN1
InChIInChI=1S/C16H23NO2/c1-2-7-16(8-3-9-17-16)13-5-6-14-15(12-13)19-11-4-10-18-14/h5-6,12,17H,2-4,7-11H2,1H3
InChIKeyYERVGPBEZIIATP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.23
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine (PubChem CID 66465345) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine
PubChem CID66465345
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine
SMILESCCCC1(c2ccc3c(c2)OCCCO3)CCCN1
InChIInChI=1S/C16H23NO2/c1-2-7-16(8-3-9-17-16)13-5-6-14-15(12-13)19-11-4-10-18-14/h5-6,12,17H,2-4,7-11H2,1H3
InChIKeyYERVGPBEZIIATP-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-2-propylazepane
CID 79117432
2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propylazepane
CID 107289102
3-(2-propylpyrrolidin-2-yl)pyridine
CID 66468075
2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 66465592
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone
CID 116608177
2-propyl-2-thiophen-3-ylazepane
CID 79117212
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
CID 116963432
2-(2,3-dihydrofuran-4-yl)-2-propylpyrrolidine
CID 130579517
1-propyl-5-(2-propylpyrrolidin-2-yl)pyrazole
CID 66467395
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
2-(2,4-dimethylphenyl)-2-propylpyrrolidine
CID 66466694

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine (CID 66465345) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine is CCCC1(c2ccc3c(c2)OCCCO3)CCCN1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine?
The InChIKey is YERVGPBEZIIATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-7-16(8-3-9-17-16)13-5-6-14-15(12-13)19-11-4-10-18-14/h5-6,12,17H,2-4,7-11H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine has a molecular weight of 261.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine is sourced from PubChem (CID 66465345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).