3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine

C14H20BrNO — CID 114800301

IUPAC3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1cccc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H20BrNO/c1-17-14-4-2-3-13(9-14)11-16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyNHPAFRWAXXIOOO-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.30
Rot. Bonds5

About 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine

3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine (PubChem CID 114800301) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
PubChem CID114800301
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1cccc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H20BrNO/c1-17-14-4-2-3-13(9-14)11-16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyNHPAFRWAXXIOOO-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
ethyl 2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980965
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
1-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-amine
CID 83980975
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 106838408
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine
CID 114800491

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine (CID 114800301) is 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine is COc1cccc(CN2CCC(CCBr)C2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is NHPAFRWAXXIOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-17-14-4-2-3-13(9-14)11-16-8-6-12(10-16)5-7-15/h2-4,9,12H,5-8,10-11H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine?
3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 114800301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).