6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21BrN2O — CID 102682101

IUPAC6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cccc(OCCN2CC3CCCNC3C2)c1
InChIInChI=1S/C15H21BrN2O/c16-13-4-1-5-14(9-13)19-8-7-18-10-12-3-2-6-17-15(12)11-18/h1,4-5,9,12,15,17H,2-3,6-8,10-11H2
InChIKeyRPSHHAAVOKSRTM-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.51
Rot. Bonds4

About 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682101) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682101
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESBrc1cccc(OCCN2CC3CCCNC3C2)c1
InChIInChI=1S/C15H21BrN2O/c16-13-4-1-5-14(9-13)19-8-7-18-10-12-3-2-6-17-15(12)11-18/h1,4-5,9,12,15,17H,2-3,6-8,10-11H2
InChIKeyRPSHHAAVOKSRTM-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
1-[2-(3-bromophenoxy)ethyl]-3-(2-methylpropyl)piperazine
CID 64832830
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[2-(4-chlorophenoxy)ethyl]-4-pyrrolidin-2-ylpiperidine
CID 63259525
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682101) is 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Brc1cccc(OCCN2CC3CCCNC3C2)c1.
What is the InChIKey of 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is RPSHHAAVOKSRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-13-4-1-5-14(9-13)19-8-7-18-10-12-3-2-6-17-15(12)11-18/h1,4-5,9,12,15,17H,2-3,6-8,10-11H2.
What are the key properties of 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 325.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).