3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

C17H21NO2 — CID 135421534

IUPAC3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccccc2)=C(O)C1
InChIInChI=1S/C17H21NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3/b18-12+
InChIKeyCMRJAIABGHJEMJ-LDADJPATSA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135421534) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135421534
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccccc2)=C(O)C1
InChIInChI=1S/C17H21NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3/b18-12+
InChIKeyCMRJAIABGHJEMJ-LDADJPATSA-N
XLogP3.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(Anilinomethylene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135401616
2-[(Butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135438786
5-Phenyl-2-{[(2-phenylethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135433264
5,5-Dimethyl-2-[({2-[4-(2-phenylethyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione
CID 135441828
2-[(Cyclopentylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401651
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
2-(3,3-diethyl-3,4-dihydro-1(2H)-isoquinolinylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135404003
2-{1-[(2-Phenylethyl)amino]propylidene}cyclopentane-1,3-dione
CID 135421548
2-[(Heptylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135422505
2-{[(2-Hydroxy-2-phenylethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135427842
2-Acetyl-3-[(2-phenylethyl)amino]-2-cyclopenten-1-one
CID 135435988
2-[(Cycloheptylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135441963

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one (CID 135421534) is 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCc2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is CMRJAIABGHJEMJ-LDADJPATSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3/b18-12+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135421534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).