2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C15H20BrNO — CID 113336045

IUPAC2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESBrc1cccc(OCCN2CC3CCCC3C2)c1
InChIInChI=1S/C15H20BrNO/c16-14-5-2-6-15(9-14)18-8-7-17-10-12-3-1-4-13(12)11-17/h2,5-6,9,12-13H,1,3-4,7-8,10-11H2
InChIKeyNGBMQVDLIIQJLY-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 113336045) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID113336045
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESBrc1cccc(OCCN2CC3CCCC3C2)c1
InChIInChI=1S/C15H20BrNO/c16-14-5-2-6-15(9-14)18-8-7-17-10-12-3-1-4-13(12)11-17/h2,5-6,9,12-13H,1,3-4,7-8,10-11H2
InChIKeyNGBMQVDLIIQJLY-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682101
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
N-[[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 115562202
3-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 115561292
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
CID 103617459
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 113336045) is 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Brc1cccc(OCCN2CC3CCCC3C2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is NGBMQVDLIIQJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c16-14-5-2-6-15(9-14)18-8-7-17-10-12-3-1-4-13(12)11-17/h2,5-6,9,12-13H,1,3-4,7-8,10-11H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 310.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 113336045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).