3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine

C17H20ClN2O+ — CID 123600659

IUPAC3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILESCOc1cccc([N+]2(C)CCCC2c2cccnc2)c1Cl
InChIInChI=1S/C17H20ClN2O/c1-20(15-7-3-9-16(21-2)17(15)18)11-5-8-14(20)13-6-4-10-19-12-13/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3/q+1
InChIKeyWMLPBRDFOHMCAB-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.22
Rot. Bonds3

About 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine

3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine (PubChem CID 123600659) has the molecular formula C17H20ClN2O+ and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine
PubChem CID123600659
Molecular FormulaC17H20ClN2O+
Molecular Weight303.81 g/mol
Exact Mass303.13
IUPAC Name3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILESCOc1cccc([N+]2(C)CCCC2c2cccnc2)c1Cl
InChIInChI=1S/C17H20ClN2O/c1-20(15-7-3-9-16(21-2)17(15)18)11-5-8-14(20)13-6-4-10-19-12-13/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3/q+1
InChIKeyWMLPBRDFOHMCAB-UHFFFAOYSA-N
XLogP4.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
CID 14767414
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
(1R,3S)-1-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 46956305
3-[(2,3-dimethoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 3862186
3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate
CID 16637792
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
3-(2-methoxyphenyl)pyridine
CID 4133297
3-(2,3-dimethoxyphenyl)pyridine
CID 22001178
5-methoxy-4-(4-pyridin-3-ylpiperidin-1-yl)quinazoline
CID 136522483
1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione
CID 153454337

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine (CID 123600659) is 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine is COc1cccc([N+]2(C)CCCC2c2cccnc2)c1Cl.
What is the InChIKey of 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine?
The InChIKey is WMLPBRDFOHMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN2O/c1-20(15-7-3-9-16(21-2)17(15)18)11-5-8-14(20)13-6-4-10-19-12-13/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3/q+1.
What are the key properties of 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine?
3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine has a molecular weight of 303.81 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 123600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).