2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol

C17H27NO — CID 82983849

IUPAC2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol
SMILESCCC1(CC)CCN(C(C)c2cc(C)ccc2O)C1
InChIInChI=1S/C17H27NO/c1-5-17(6-2)9-10-18(12-17)14(4)15-11-13(3)7-8-16(15)19/h7-8,11,14,19H,5-6,9-10,12H2,1-4H3
InChIKeyQSVXXUDFGFPEOA-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.27
Rot. Bonds4

About 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol

2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol (PubChem CID 82983849) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol
PubChem CID82983849
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol
SMILESCCC1(CC)CCN(C(C)c2cc(C)ccc2O)C1
InChIInChI=1S/C17H27NO/c1-5-17(6-2)9-10-18(12-17)14(4)15-11-13(3)7-8-16(15)19/h7-8,11,14,19H,5-6,9-10,12H2,1-4H3
InChIKeyQSVXXUDFGFPEOA-UHFFFAOYSA-N
XLogP4.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol (CID 82983849) is 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol is CCC1(CC)CCN(C(C)c2cc(C)ccc2O)C1.
What is the InChIKey of 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol?
The InChIKey is QSVXXUDFGFPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-17(6-2)9-10-18(12-17)14(4)15-11-13(3)7-8-16(15)19/h7-8,11,14,19H,5-6,9-10,12H2,1-4H3.
What are the key properties of 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol?
2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol has a molecular weight of 261.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol is sourced from PubChem (CID 82983849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).