5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

C14H17NO2 — CID 730117

IUPAC5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
SMILESCN(C)c1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3
InChIKeyWANNTJAQMZXABU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.16
Rot. Bonds2

About 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione (PubChem CID 730117) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
PubChem CID730117
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
SMILESCN(C)c1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3
InChIKeyWANNTJAQMZXABU-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-Dimethylaminochalcone
CID 5377268
4-(Dimethylamino)benzophenone
CID 10737
4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
CID 9820
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
BW284C51
CID 1338
1,2-Bis(4-(dimethylamino)phenyl)ethane-1,2-dione
CID 222570
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 1551607
(E)-1-(4-dimethylaminophenyl)-3-phenylprop-2-en-1-one
CID 5356057
1-[4-(Dimethylamino)phenyl]-2-phenylethane-1,2-dione
CID 231231
1,5-Bis(4-allyldimethylammoniumphenyl)pentan-3-one dibromide
CID 25162986
2-Butyryl-5,5-dimethyl-3-(methylanilino)-2-cyclohexen-1-one
CID 788283

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione (CID 730117) is 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione is CN(C)c1ccc(C2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
The InChIKey is WANNTJAQMZXABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione?
5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione has a molecular weight of 231.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 730117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).