1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

C14H16N2O2 — CID 116650666

IUPAC1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)c2ccc(N)cc2)C1=O
InChIInChI=1S/C14H16N2O2/c1-8-9(2)14(18)16(13(8)17)10(3)11-4-6-12(15)7-5-11/h4-7,10H,15H2,1-3H3
InChIKeyRIUAYHUSOBAMTI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.04
Rot. Bonds2

About 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione

1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 116650666) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID116650666
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C(C)c2ccc(N)cc2)C1=O
InChIInChI=1S/C14H16N2O2/c1-8-9(2)14(18)16(13(8)17)10(3)11-4-6-12(15)7-5-11/h4-7,10H,15H2,1-3H3
InChIKeyRIUAYHUSOBAMTI-UHFFFAOYSA-N
XLogP2.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione (CID 116650666) is 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(C(C)c2ccc(N)cc2)C1=O.
What is the InChIKey of 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is RIUAYHUSOBAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-9(2)14(18)16(13(8)17)10(3)11-4-6-12(15)7-5-11/h4-7,10H,15H2,1-3H3.
What are the key properties of 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione?
1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 244.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminophenyl)ethyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 116650666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).