2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine

C14H21BrN2O — CID 114800491

IUPAC2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine
SMILESCOc1cc(C)nc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H21BrN2O/c1-11-7-14(18-2)8-13(16-11)10-17-6-4-12(9-17)3-5-15/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeySHQWQTNNUDGFKP-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.01
Rot. Bonds5

About 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine

2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine (PubChem CID 114800491) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine.

Molecular Properties

Compound Name2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine
PubChem CID114800491
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine
SMILESCOc1cc(C)nc(CN2CCC(CCBr)C2)c1
InChIInChI=1S/C14H21BrN2O/c1-11-7-14(18-2)8-13(16-11)10-17-6-4-12(9-17)3-5-15/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeySHQWQTNNUDGFKP-UHFFFAOYSA-N
XLogP3.01
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.01
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-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]-4-methoxy-6-methylpyridine
CID 82895985
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N,3-dimethylpiperidin-4-amine
CID 114499067
N-[[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 82888686
3-(2-bromoethyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 114800301
1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethanamine
CID 82891992
3-cyclopropyl-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperazine
CID 82895989
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-propylpiperazine
CID 82895805
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3,5-dimethylpiperazine
CID 82893576
N-ethyl-1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethanamine
CID 82888652
4-methoxy-2-methyl-6-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]pyridine
CID 82886408
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine?
The IUPAC name of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine (CID 114800491) is 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine.
What is the SMILES notation for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine?
The canonical SMILES for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine is COc1cc(C)nc(CN2CCC(CCBr)C2)c1.
What is the InChIKey of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine?
The InChIKey is SHQWQTNNUDGFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11-7-14(18-2)8-13(16-11)10-17-6-4-12(9-17)3-5-15/h7-8,12H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine?
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine has a molecular weight of 313.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-4-methoxy-6-methylpyridine is sourced from PubChem (CID 114800491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).