3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one

C12H16N2O2 — CID 64266194

IUPAC3-(4-amino-3-methylphenoxy)-1-methylpyrrolidin-2-one
SMILESCC1=C(C=CC(=C1)OC2CCN(C2=O)C)N
InChIInChI=1S/C12H16N2O2/c1-8-7-9(3-4-10(8)13)16-11-5-6-14(2)12(11)15/h3-4,7,11H,5-6,13H2,1-2H3
InChIKeyCEMVCEDCNFHYKG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.30
Rot. Bonds2

About 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one

3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one (PubChem CID 64266194) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-amino-3-methylphenoxy)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one
PubChem CID64266194
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(4-amino-3-methylphenoxy)-1-methylpyrrolidin-2-one
SMILESCC1=C(C=CC(=C1)OC2CCN(C2=O)C)N
InChIInChI=1S/C12H16N2O2/c1-8-7-9(3-4-10(8)13)16-11-5-6-14(2)12(11)15/h3-4,7,11H,5-6,13H2,1-2H3
InChIKeyCEMVCEDCNFHYKG-UHFFFAOYSA-N
XLogP1.30
TPSA55.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity270

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one (CID 64266194) is 3-(4-amino-3-methylphenoxy)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one is CC1=C(C=CC(=C1)OC2CCN(C2=O)C)N.
What is the InChIKey of 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one?
The InChIKey is CEMVCEDCNFHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-7-9(3-4-10(8)13)16-11-5-6-14(2)12(11)15/h3-4,7,11H,5-6,13H2,1-2H3.
What are the key properties of 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one?
3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Amino-3-methylphenoxy)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 64266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).