2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine

C13H16ClNO2 — CID 117387504

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
SMILESClc1ccc(CC2CCCN2)c2c1OCCO2
InChIInChI=1S/C13H16ClNO2/c14-11-4-3-9(8-10-2-1-5-15-10)12-13(11)17-7-6-16-12/h3-4,10,15H,1-2,5-8H2
InChIKeyPUFNKXJCTMAAJK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.41
Rot. Bonds2

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine (PubChem CID 117387504) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
PubChem CID117387504
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine
SMILESClc1ccc(CC2CCCN2)c2c1OCCO2
InChIInChI=1S/C13H16ClNO2/c14-11-4-3-9(8-10-2-1-5-15-10)12-13(11)17-7-6-16-12/h3-4,10,15H,1-2,5-8H2
InChIKeyPUFNKXJCTMAAJK-UHFFFAOYSA-N
XLogP2.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(7-bromo-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117480220
2-[[2-chloro-4-(fluoromethyl)phenyl]methyl]piperidine
CID 117356635
5-chloro-7-(pyrrolidin-2-ylmethyl)-1,3-benzodioxole-4-carbaldehyde
CID 117422858
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
6-chloro-2-methoxy-3-(pyrrolidin-2-ylmethyl)phenol
CID 117356192
2-chloro-6-(pyrrolidin-2-ylmethyl)aniline
CID 105464674

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine (CID 117387504) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine is Clc1ccc(CC2CCCN2)c2c1OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine?
The InChIKey is PUFNKXJCTMAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-4-3-9(8-10-2-1-5-15-10)12-13(11)17-7-6-16-12/h3-4,10,15H,1-2,5-8H2.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine has a molecular weight of 253.73 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 117387504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).