4,5-diamino-1-phenylpentane-1,2-dione

C11H14N2O2 — CID 150110633

IUPAC4,5-diamino-1-phenylpentane-1,2-dione
SMILESNCC(N)CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C11H14N2O2/c12-7-9(13)6-10(14)11(15)8-4-2-1-3-5-8/h1-5,9H,6-7,12-13H2
InChIKeyDXEGIUIVFYNFDG-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.11
Rot. Bonds5

About 4,5-diamino-1-phenylpentane-1,2-dione

4,5-diamino-1-phenylpentane-1,2-dione (PubChem CID 150110633) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 4,5-diamino-1-phenylpentane-1,2-dione.

Molecular Properties

Compound Name4,5-diamino-1-phenylpentane-1,2-dione
PubChem CID150110633
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name4,5-diamino-1-phenylpentane-1,2-dione
SMILESNCC(N)CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C11H14N2O2/c12-7-9(13)6-10(14)11(15)8-4-2-1-3-5-8/h1-5,9H,6-7,12-13H2
InChIKeyDXEGIUIVFYNFDG-UHFFFAOYSA-N
XLogP0.11
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,4-diphenylpentane-1,2-dione
CID 141286751
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2,3-diamino-1-phenylpropan-1-one
CID 4990100
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
3,4-diamino-N-benzylbutanamide
CID 57016843
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
3-amino-4,4-dimethyl-1-phenylpentan-1-one
CID 116608460

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1-phenylpentane-1,2-dione?
The IUPAC name of 4,5-diamino-1-phenylpentane-1,2-dione (CID 150110633) is 4,5-diamino-1-phenylpentane-1,2-dione.
What is the SMILES notation for 4,5-diamino-1-phenylpentane-1,2-dione?
The canonical SMILES for 4,5-diamino-1-phenylpentane-1,2-dione is NCC(N)CC(=O)C(=O)c1ccccc1.
What is the InChIKey of 4,5-diamino-1-phenylpentane-1,2-dione?
The InChIKey is DXEGIUIVFYNFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-7-9(13)6-10(14)11(15)8-4-2-1-3-5-8/h1-5,9H,6-7,12-13H2.
What are the key properties of 4,5-diamino-1-phenylpentane-1,2-dione?
4,5-diamino-1-phenylpentane-1,2-dione has a molecular weight of 206.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-phenylpentane-1,2-dione is sourced from PubChem (CID 150110633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).