3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine

C18H21ClN2O — CID 86879280

IUPAC3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
SMILESCC1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1
InChIInChI=1S/C18H21ClN2O/c1-14-6-8-21(11-14)12-16-9-17(19)4-5-18(16)22-13-15-3-2-7-20-10-15/h2-5,7,9-10,14H,6,8,11-13H2,1H3
InChIKeyMWYLILXAEALYPX-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.16
Rot. Bonds5

About 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine

3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine (PubChem CID 86879280) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
PubChem CID86879280
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
SMILESCC1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1
InChIInChI=1S/C18H21ClN2O/c1-14-6-8-21(11-14)12-16-9-17(19)4-5-18(16)22-13-15-3-2-7-20-10-15/h2-5,7,9-10,14H,6,8,11-13H2,1H3
InChIKeyMWYLILXAEALYPX-UHFFFAOYSA-N
XLogP4.16
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine?
The IUPAC name of 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine (CID 86879280) is 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine?
The canonical SMILES for 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine is CC1CCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1.
What is the InChIKey of 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine?
The InChIKey is MWYLILXAEALYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-14-6-8-21(11-14)12-16-9-17(19)4-5-18(16)22-13-15-3-2-7-20-10-15/h2-5,7,9-10,14H,6,8,11-13H2,1H3.
What are the key properties of 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine?
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine has a molecular weight of 316.83 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 86879280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).