1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine

C16H23BrN2O — CID 62959239

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESBrc1cccc(OCCN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H23BrN2O/c17-14-4-3-5-16(12-14)20-11-10-18-9-6-15(13-18)19-7-1-2-8-19/h3-5,12,15H,1-2,6-11,13H2
InChIKeyOOZOVVSDEQOBPG-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine

1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 62959239) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID62959239
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESBrc1cccc(OCCN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H23BrN2O/c17-14-4-3-5-16(12-14)20-11-10-18-9-6-15(13-18)19-7-1-2-8-19/h3-5,12,15H,1-2,6-11,13H2
InChIKeyOOZOVVSDEQOBPG-UHFFFAOYSA-N
XLogP3.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
CID 103617459
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine (CID 62959239) is 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine is Brc1cccc(OCCN2CCC(N3CCCC3)C2)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is OOZOVVSDEQOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-14-4-3-5-16(12-14)20-11-10-18-9-6-15(13-18)19-7-1-2-8-19/h3-5,12,15H,1-2,6-11,13H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine?
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 339.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 62959239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).