4-amino-5-phenylpentane-2,3-dione

C11H13NO2 — CID 20504562

IUPAC4-amino-5-phenylpentane-2,3-dione
SMILESCC(=O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H13NO2/c1-8(13)11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3
InChIKeyISSOMYBFTBSUGV-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.71
Rot. Bonds4

About 4-amino-5-phenylpentane-2,3-dione

4-amino-5-phenylpentane-2,3-dione (PubChem CID 20504562) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-amino-5-phenylpentane-2,3-dione.

Molecular Properties

Compound Name4-amino-5-phenylpentane-2,3-dione
PubChem CID20504562
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-amino-5-phenylpentane-2,3-dione
SMILESCC(=O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H13NO2/c1-8(13)11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3
InChIKeyISSOMYBFTBSUGV-UHFFFAOYSA-N
XLogP0.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-phenylpentane-2,3-dione?
The IUPAC name of 4-amino-5-phenylpentane-2,3-dione (CID 20504562) is 4-amino-5-phenylpentane-2,3-dione.
What is the SMILES notation for 4-amino-5-phenylpentane-2,3-dione?
The canonical SMILES for 4-amino-5-phenylpentane-2,3-dione is CC(=O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 4-amino-5-phenylpentane-2,3-dione?
The InChIKey is ISSOMYBFTBSUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(13)11(14)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3.
What are the key properties of 4-amino-5-phenylpentane-2,3-dione?
4-amino-5-phenylpentane-2,3-dione has a molecular weight of 191.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-phenylpentane-2,3-dione is sourced from PubChem (CID 20504562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).