2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol

C16H25FN2O — CID 82979937

IUPAC2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
SMILESCCN(CC)C1CCN(C(C)c2cc(F)ccc2O)C1
InChIInChI=1S/C16H25FN2O/c1-4-18(5-2)14-8-9-19(11-14)12(3)15-10-13(17)6-7-16(15)20/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3
InChIKeyRFMAGHSEVHFCSJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol

2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol (PubChem CID 82979937) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
PubChem CID82979937
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
SMILESCCN(CC)C1CCN(C(C)c2cc(F)ccc2O)C1
InChIInChI=1S/C16H25FN2O/c1-4-18(5-2)14-8-9-19(11-14)12(3)15-10-13(17)6-7-16(15)20/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3
InChIKeyRFMAGHSEVHFCSJ-UHFFFAOYSA-N
XLogP3.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
CID 82980165
2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
CID 113419566
4-fluoro-2-[1-(3-methylpyrrolidin-1-yl)ethyl]phenol
CID 82982569
4-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]phenol
CID 82979936
4-fluoro-2-[1-(2-methylmorpholin-4-yl)ethyl]phenol
CID 82977201
1-[2-amino-1-(4-fluoro-2-methylphenyl)ethyl]-N,N-diethylpyrrolidin-3-amine
CID 63172035
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-methylphenol
CID 82979180
2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]-4-fluorophenol
CID 82974953
1-[2-amino-1-(4-fluorophenyl)ethyl]-N,N-diethylpyrrolidin-3-amine
CID 63171490
2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
CID 82965409
2-[1-[2-[cyclopropyl(methyl)amino]propylamino]ethyl]-4-fluorophenol
CID 104582321
1-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164795

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol (CID 82979937) is 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol is CCN(CC)C1CCN(C(C)c2cc(F)ccc2O)C1.
What is the InChIKey of 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol?
The InChIKey is RFMAGHSEVHFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-18(5-2)14-8-9-19(11-14)12(3)15-10-13(17)6-7-16(15)20/h6-7,10,12,14,20H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol?
2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol has a molecular weight of 280.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol is sourced from PubChem (CID 82979937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).