2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine

C13H17BrClNO — CID 55076617

IUPAC2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
SMILESClc1ccc(OCCCC2CCCN2)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11,16H,1-4,7-8H2
InChIKeyPDJUNGUWMBCUJW-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine

2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine (PubChem CID 55076617) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
PubChem CID55076617
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
SMILESClc1ccc(OCCCC2CCCN2)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11,16H,1-4,7-8H2
InChIKeyPDJUNGUWMBCUJW-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-chlorophenoxy)propyl]pyrrolidine
CID 62478542
2-[3-(2,4,6-trichlorophenoxy)propyl]pyrrolidine
CID 62479611
(2S)-2-[2-(2,4-dibromophenoxy)ethyl]piperidine
CID 86320905
(2S)-2-[2-(2,5-dichlorophenoxy)ethyl]piperidine
CID 28749903
2-(2-bromo-4-chlorophenoxy)-N-ethyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106632604
(2R)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321567
(2S)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321565
(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
CID 86320918
(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine
CID 86320949
2-[2-(2-bromo-4-ethylphenoxy)ethyl]piperidine
CID 56829684
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
[5-chloro-2-(2-pyrrolidin-2-ylethoxy)phenyl] heptanoate
CID 23339396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine?
The IUPAC name of 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine (CID 55076617) is 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine is Clc1ccc(OCCCC2CCCN2)c(Br)c1.
What is the InChIKey of 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine?
The InChIKey is PDJUNGUWMBCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11,16H,1-4,7-8H2.
What are the key properties of 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine?
2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine has a molecular weight of 318.64 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 55076617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).