1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione

C12H15NO2 — CID 70584081

IUPAC1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C12H15NO2/c1-7-4-5-10(13)9(3)12(7)11(15)6-8(2)14/h4-5H,6,13H2,1-3H3
InChIKeyWNYNSMONSOLMFH-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione

1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione (PubChem CID 70584081) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione
PubChem CID70584081
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C12H15NO2/c1-7-4-5-10(13)9(3)12(7)11(15)6-8(2)14/h4-5H,6,13H2,1-3H3
InChIKeyWNYNSMONSOLMFH-UHFFFAOYSA-N
XLogP2.05
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione?
The IUPAC name of 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione (CID 70584081) is 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione is CC(=O)CC(=O)c1c(C)ccc(N)c1C.
What is the InChIKey of 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione?
The InChIKey is WNYNSMONSOLMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-7-4-5-10(13)9(3)12(7)11(15)6-8(2)14/h4-5H,6,13H2,1-3H3.
What are the key properties of 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione?
1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione has a molecular weight of 205.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 70584081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).