4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine

C12H17ClN2O — CID 114800882

IUPAC4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine
SMILESCOc1cc(N2CCC(CCCl)C2)ccn1
InChIInChI=1S/C12H17ClN2O/c1-16-12-8-11(3-6-14-12)15-7-4-10(9-15)2-5-13/h3,6,8,10H,2,4-5,7,9H2,1H3
InChIKeyAAUQZUDFMJPOTD-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.55
Rot. Bonds4

About 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine

4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine (PubChem CID 114800882) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine.

Molecular Properties

Compound Name4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine
PubChem CID114800882
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine
SMILESCOc1cc(N2CCC(CCCl)C2)ccn1
InChIInChI=1S/C12H17ClN2O/c1-16-12-8-11(3-6-14-12)15-7-4-10(9-15)2-5-13/h3,6,8,10H,2,4-5,7,9H2,1H3
InChIKeyAAUQZUDFMJPOTD-UHFFFAOYSA-N
XLogP2.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.55
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

4-(3-chloro-4-methylpiperidin-1-yl)-2-methoxypyridine
CID 102960739
2-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine
CID 103757063
4-[4-(2-bromoethoxy)piperidin-1-yl]-2-methoxypyridine
CID 82701054
lithium 2-[1-(2-methoxy-4-pyridinyl)azetidin-3-yl]acetate
CID 171808777
(1R,5R)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 139504080
1-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]pyrazol-3-amine
CID 107110261
[(3R)-1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanamine
CID 87263242
2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
CID 55212396
[1-(2-methoxy-4-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160457
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
3-bromo-2-[3-(2-chloroethyl)pyrrolidin-1-yl]-5-methylpyridine
CID 105368810
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(2-methoxy-4-pyridinyl)pyrrolidine-3-carboxamide
CID 162690614

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine?
The IUPAC name of 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine (CID 114800882) is 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine.
What is the SMILES notation for 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine?
The canonical SMILES for 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine is COc1cc(N2CCC(CCCl)C2)ccn1.
What is the InChIKey of 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine?
The InChIKey is AAUQZUDFMJPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-16-12-8-11(3-6-14-12)15-7-4-10(9-15)2-5-13/h3,6,8,10H,2,4-5,7,9H2,1H3.
What are the key properties of 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine?
4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine has a molecular weight of 240.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine is sourced from PubChem (CID 114800882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).