2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one

C26H30N2O2 — CID 159441258

IUPAC2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one
SMILESCC1=C(c2ccccc2N)C(=O)CC1C.CC1=C(c2ccccc2N)C(=O)CC1C
InChIInChI=1S/2C13H15NO/c2*1-8-7-12(15)13(9(8)2)10-5-3-4-6-11(10)14/h2*3-6,8H,7,14H2,1-2H3
InChIKeyLSEYWNQMVRWEOZ-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.30
Rot. Bonds2

About 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one

2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one (PubChem CID 159441258) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one
PubChem CID159441258
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one
SMILESCC1=C(c2ccccc2N)C(=O)CC1C.CC1=C(c2ccccc2N)C(=O)CC1C
InChIInChI=1S/2C13H15NO/c2*1-8-7-12(15)13(9(8)2)10-5-3-4-6-11(10)14/h2*3-6,8H,7,14H2,1-2H3
InChIKeyLSEYWNQMVRWEOZ-UHFFFAOYSA-N
XLogP5.30
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one (CID 159441258) is 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one is CC1=C(c2ccccc2N)C(=O)CC1C.CC1=C(c2ccccc2N)C(=O)CC1C.
What is the InChIKey of 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one?
The InChIKey is LSEYWNQMVRWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15NO/c2*1-8-7-12(15)13(9(8)2)10-5-3-4-6-11(10)14/h2*3-6,8H,7,14H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one?
2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-3,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 159441258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).