1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one

C12H16N2O — CID 50987520

IUPAC1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one
SMILESCC(N)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C12H16N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12(14)15/h2,4-5,8-9H,3,6-7,13H2,1H3
InChIKeyPHDOEZIQADMSJW-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.83
Rot. Bonds2

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

1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one (PubChem CID 50987520) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one
PubChem CID50987520
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one
SMILESCC(N)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C12H16N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12(14)15/h2,4-5,8-9H,3,6-7,13H2,1H3
InChIKeyPHDOEZIQADMSJW-UHFFFAOYSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one (CID 50987520) is 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one is CC(N)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one?
The InChIKey is PHDOEZIQADMSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12(14)15/h2,4-5,8-9H,3,6-7,13H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one?
1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 50987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).