3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine

C17H24ClNO — CID 118327434

IUPAC3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine
SMILESCc1ccc(C2(C3CCN(C)C3)CCOCC2)cc1Cl
InChIInChI=1S/C17H24ClNO/c1-13-3-4-14(11-16(13)18)17(6-9-20-10-7-17)15-5-8-19(2)12-15/h3-4,11,15H,5-10,12H2,1-2H3
InChIKeyIXYVASLPUHFEGZ-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.65
Rot. Bonds2

About 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine

3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine (PubChem CID 118327434) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine
PubChem CID118327434
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine
SMILESCc1ccc(C2(C3CCN(C)C3)CCOCC2)cc1Cl
InChIInChI=1S/C17H24ClNO/c1-13-3-4-14(11-16(13)18)17(6-9-20-10-7-17)15-5-8-19(2)12-15/h3-4,11,15H,5-10,12H2,1-2H3
InChIKeyIXYVASLPUHFEGZ-UHFFFAOYSA-N
XLogP3.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine?
The IUPAC name of 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine (CID 118327434) is 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine?
The canonical SMILES for 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine is Cc1ccc(C2(C3CCN(C)C3)CCOCC2)cc1Cl.
What is the InChIKey of 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine?
The InChIKey is IXYVASLPUHFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13-3-4-14(11-16(13)18)17(6-9-20-10-7-17)15-5-8-19(2)12-15/h3-4,11,15H,5-10,12H2,1-2H3.
What are the key properties of 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine?
3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine has a molecular weight of 293.84 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine is sourced from PubChem (CID 118327434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).