3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine

C13H19BrN2 — CID 102879078

IUPAC3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
SMILESCc1cncc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C13H19BrN2/c1-11-6-13(8-15-7-11)10-16-5-3-12(9-16)2-4-14/h6-8,12H,2-5,9-10H2,1H3
InChIKeyLDQGMKDHGJAQDR-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.00
Rot. Bonds4

About 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine

3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine (PubChem CID 102879078) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine.

Molecular Properties

Compound Name3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
PubChem CID102879078
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
SMILESCc1cncc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C13H19BrN2/c1-11-6-13(8-15-7-11)10-16-5-3-12(9-16)2-4-14/h6-8,12H,2-5,9-10H2,1H3
InChIKeyLDQGMKDHGJAQDR-UHFFFAOYSA-N
XLogP3.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.00
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

[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 103840862
2-[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]acetic acid
CID 102877523
3-[[3-(2-chloroethyl)piperidin-1-yl]methyl]-5-methylpyridine
CID 102878847
3-[[3-(chloromethyl)piperidin-1-yl]methyl]-5-methylpyridine
CID 102878825
3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
3-(chloromethyl)-1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 63388705
3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 114800301
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
3-[3-(4-ethylpiperidin-1-yl)propyl]-5-methylpyridine
CID 143913543

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The IUPAC name of 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine (CID 102879078) is 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine.
What is the SMILES notation for 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The canonical SMILES for 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine is Cc1cncc(CN2CCC(CCBr)C2)c1.
What is the InChIKey of 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
The InChIKey is LDQGMKDHGJAQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-11-6-13(8-15-7-11)10-16-5-3-12(9-16)2-4-14/h6-8,12H,2-5,9-10H2,1H3.
What are the key properties of 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine?
3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine has a molecular weight of 283.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine is sourced from PubChem (CID 102879078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).