3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one

C12H16N2O2 — CID 43458265

IUPAC3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one
SMILESCN(Cc1ccc(N)cc1)C1CCOC1=O
InChIInChI=1S/C12H16N2O2/c1-14(11-6-7-16-12(11)15)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3
InChIKeyYBZCEJQOFMYZPI-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.02
Rot. Bonds3

About 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one

3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one (PubChem CID 43458265) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one
PubChem CID43458265
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one
SMILESCN(Cc1ccc(N)cc1)C1CCOC1=O
InChIInChI=1S/C12H16N2O2/c1-14(11-6-7-16-12(11)15)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3
InChIKeyYBZCEJQOFMYZPI-UHFFFAOYSA-N
XLogP1.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one (CID 43458265) is 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one is CN(Cc1ccc(N)cc1)C1CCOC1=O.
What is the InChIKey of 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one?
The InChIKey is YBZCEJQOFMYZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(11-6-7-16-12(11)15)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3.
What are the key properties of 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one?
3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl-methylamino]oxolan-2-one is sourced from PubChem (CID 43458265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).