2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine

C14H21BrN2O2 — CID 103174046

IUPAC2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CN2CCC(CCBr)C2)c1OC
InChIInChI=1S/C14H21BrN2O2/c1-18-13-4-7-16-12(14(13)19-2)10-17-8-5-11(9-17)3-6-15/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyFZWRXGYBHQPPJY-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.71
Rot. Bonds6

About 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine

2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine (PubChem CID 103174046) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
PubChem CID103174046
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
SMILESCOc1ccnc(CN2CCC(CCBr)C2)c1OC
InChIInChI=1S/C14H21BrN2O2/c1-18-13-4-7-16-12(14(13)19-2)10-17-8-5-11(9-17)3-6-15/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyFZWRXGYBHQPPJY-UHFFFAOYSA-N
XLogP2.71
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine?
The IUPAC name of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine (CID 103174046) is 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine.
What is the SMILES notation for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine?
The canonical SMILES for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine is COc1ccnc(CN2CCC(CCBr)C2)c1OC.
What is the InChIKey of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine?
The InChIKey is FZWRXGYBHQPPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-18-13-4-7-16-12(14(13)19-2)10-17-8-5-11(9-17)3-6-15/h4,7,11H,3,5-6,8-10H2,1-2H3.
What are the key properties of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine?
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine has a molecular weight of 329.24 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine is sourced from PubChem (CID 103174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).