2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C15H20ClNO2 — CID 117452481

IUPAC2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCCc1c2c(cc(Cl)c1C1CCCN1)OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-2-10-14(12-5-3-6-17-12)11(16)9-13-15(10)19-8-4-7-18-13/h9,12,17H,2-8H2,1H3
InChIKeyHXZJWKPVWZSXEI-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.49
Rot. Bonds2

About 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 117452481) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID117452481
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESCCc1c2c(cc(Cl)c1C1CCCN1)OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-2-10-14(12-5-3-6-17-12)11(16)9-13-15(10)19-8-4-7-18-13/h9,12,17H,2-8H2,1H3
InChIKeyHXZJWKPVWZSXEI-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476778
2-(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117456238
2-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117494550
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117408174
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)piperidine
CID 117423049
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 117452481) is 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is CCc1c2c(cc(Cl)c1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is HXZJWKPVWZSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-10-14(12-5-3-6-17-12)11(16)9-13-15(10)19-8-4-7-18-13/h9,12,17H,2-8H2,1H3.
What are the key properties of 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 281.78 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 117452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).