2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine

C20H22ClNO2 — CID 43045996

IUPAC2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESClc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C20H22ClNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2
InChIKeyGEMZUJJIJKLUJQ-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.41
Rot. Bonds4

About 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine

2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (PubChem CID 43045996) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
PubChem CID43045996
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
SMILESClc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2
InChIInChI=1S/C20H22ClNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2
InChIKeyGEMZUJJIJKLUJQ-UHFFFAOYSA-N
XLogP4.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine
CID 51339351
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249921
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylpiperidin-4-amine
CID 115312982
(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 124838924
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
(2R,6R)-4-[[(2R)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100855691
2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
CID 116638420
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
CID 2804478
1-benzyl-2-(furan-2-ylmethyl)pyrrolidine
CID 44596412
(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97319056
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The IUPAC name of 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine (CID 43045996) is 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The canonical SMILES for 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is Clc1cc2c(c(CN3CCCC3Cc3ccccc3)c1)OCOC2.
What is the InChIKey of 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
The InChIKey is GEMZUJJIJKLUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-18-10-16(20-17(11-18)13-23-14-24-20)12-22-8-4-7-19(22)9-15-5-2-1-3-6-15/h1-3,5-6,10-11,19H,4,7-9,12-14H2.
What are the key properties of 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine?
2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine has a molecular weight of 343.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine is sourced from PubChem (CID 43045996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).