3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine

C16H25NO — CID 143793227

IUPAC3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC(COc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-7-5-6-8-15(14)18-12-13-9-10-17(4)11-13/h5-8,13H,9-12H2,1-4H3
InChIKeyJLCGSTVIDWVFIF-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.31
Rot. Bonds3

About 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine

3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine (PubChem CID 143793227) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
PubChem CID143793227
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC(COc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-7-5-6-8-15(14)18-12-13-9-10-17(4)11-13/h5-8,13H,9-12H2,1-4H3
InChIKeyJLCGSTVIDWVFIF-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine?
The IUPAC name of 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine (CID 143793227) is 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine is CN1CCC(COc2ccccc2C(C)(C)C)C1.
What is the InChIKey of 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine?
The InChIKey is JLCGSTVIDWVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)14-7-5-6-8-15(14)18-12-13-9-10-17(4)11-13/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine?
3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 143793227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).