3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine

C14H20BrNO2 — CID 80691311

IUPAC3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine
SMILESCOc1ccc(OCCN2CCC(CBr)C2)cc1
InChIInChI=1S/C14H20BrNO2/c1-17-13-2-4-14(5-3-13)18-9-8-16-7-6-12(10-15)11-16/h2-5,12H,6-11H2,1H3
InChIKeyDYDJYOHFPMGACG-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.79
Rot. Bonds6

About 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine

3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine (PubChem CID 80691311) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine
PubChem CID80691311
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine
SMILESCOc1ccc(OCCN2CCC(CBr)C2)cc1
InChIInChI=1S/C14H20BrNO2/c1-17-13-2-4-14(5-3-13)18-9-8-16-7-6-12(10-15)11-16/h2-5,12H,6-11H2,1H3
InChIKeyDYDJYOHFPMGACG-UHFFFAOYSA-N
XLogP2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-3-yl]ethanol
CID 115648330
[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]methanol
CID 60768510
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine
CID 62063950
2-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-3-yl]acetic acid
CID 62689445
1-[2-(4-fluorophenoxy)ethyl]-4-[(4-methoxyphenyl)methyl]piperidine;hydrochloride
CID 23294491
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
N-methyl-1-[1-[2-(4-propoxyphenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119921928
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
3-(bromomethyl)-1-(2-butoxyethyl)pyrrolidine
CID 80691458
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine (CID 80691311) is 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine is COc1ccc(OCCN2CCC(CBr)C2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine?
The InChIKey is DYDJYOHFPMGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-13-2-4-14(5-3-13)18-9-8-16-7-6-12(10-15)11-16/h2-5,12H,6-11H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine?
3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine has a molecular weight of 314.22 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-(4-methoxyphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 80691311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).