3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one

C12H16N2O2 — CID 117052210

IUPAC3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one
SMILESCC(N)c1ccc(OC2CCNC2=O)cc1
InChIInChI=1S/C12H16N2O2/c1-8(13)9-2-4-10(5-3-9)16-11-6-7-14-12(11)15/h2-5,8,11H,6-7,13H2,1H3,(H,14,15)
InChIKeyANKDKWDZLMLTOT-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.97
Rot. Bonds3

About 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one

3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one (PubChem CID 117052210) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one
PubChem CID117052210
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one
SMILESCC(N)c1ccc(OC2CCNC2=O)cc1
InChIInChI=1S/C12H16N2O2/c1-8(13)9-2-4-10(5-3-9)16-11-6-7-14-12(11)15/h2-5,8,11H,6-7,13H2,1H3,(H,14,15)
InChIKeyANKDKWDZLMLTOT-UHFFFAOYSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one?
The IUPAC name of 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one (CID 117052210) is 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one is CC(N)c1ccc(OC2CCNC2=O)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one?
The InChIKey is ANKDKWDZLMLTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(13)9-2-4-10(5-3-9)16-11-6-7-14-12(11)15/h2-5,8,11H,6-7,13H2,1H3,(H,14,15).
What are the key properties of 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one?
3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one has a molecular weight of 220.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenoxy]pyrrolidin-2-one is sourced from PubChem (CID 117052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).