2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine

C14H21BrN2O — CID 80690069

IUPAC2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(CN2CCCC2CCCBr)n1
InChIInChI=1S/C14H21BrN2O/c1-18-14-8-2-5-12(16-14)11-17-10-4-7-13(17)6-3-9-15/h2,5,8,13H,3-4,6-7,9-11H2,1H3
InChIKeyDQTAUBKRESKGKU-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.23
Rot. Bonds6

About 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine

2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine (PubChem CID 80690069) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine
PubChem CID80690069
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine
SMILESCOc1cccc(CN2CCCC2CCCBr)n1
InChIInChI=1S/C14H21BrN2O/c1-18-14-8-2-5-12(16-14)11-17-10-4-7-13(17)6-3-9-15/h2,5,8,13H,3-4,6-7,9-11H2,1H3
InChIKeyDQTAUBKRESKGKU-UHFFFAOYSA-N
XLogP3.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.23
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

3-[1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 63984159
2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
CID 103174004
2-methoxy-6-[2-(1-methylpiperidin-2-yl)ethyl]pyridine
CID 101453040
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067
2-methoxy-6-(piperidin-1-ylmethyl)pyridine
CID 70652671
2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline
CID 112747828
2-[(3-chloropiperidin-1-yl)methyl]-6-methoxypyridine
CID 63984943
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
3-[1-(6-methoxy-2-pyridinyl)pyrrolidin-2-yl]propan-1-amine
CID 55241037
2-bromo-6-[(2-methylpyrrolidin-1-yl)methyl]pyridine
CID 126985647
2-[(6-methoxy-2-pyridinyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611594

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine?
The IUPAC name of 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine (CID 80690069) is 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine.
What is the SMILES notation for 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine?
The canonical SMILES for 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine is COc1cccc(CN2CCCC2CCCBr)n1.
What is the InChIKey of 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine?
The InChIKey is DQTAUBKRESKGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-18-14-8-2-5-12(16-14)11-17-10-4-7-13(17)6-3-9-15/h2,5,8,13H,3-4,6-7,9-11H2,1H3.
What are the key properties of 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine?
2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine has a molecular weight of 313.24 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine is sourced from PubChem (CID 80690069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).