5,5-Dimethyl-3-phenethylamino-cyclohex-2-enone
Basic information
- CAS
72012-87-4- Standard SMILES
CC1(C)CC(=O)C=C(NCCc2ccccc2)C1- InChIKey
VRAJSRAYCMHUJX-UHFFFAOYSA-N- Molecular formula
- C16H21NO
- Average molar mass
- 243.34 g/mol
- Monoisotopic mass
- 243.16231429
Names & identifiers
- Preferred name
- 5,5-Dimethyl-3-phenethylamino-cyclohex-2-enone
- IUPAC
- 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one
- English name
- 2-Cyclohexen-1-one, 5,5-dimethyl-3-[(2-phenylethyl)amino]-
- Molecular formula
- C16H21NO
- Molecular weight
- 243.34
Names & synonyms
5,5-Dimethyl-3-phenethylamino-cyclohex-2-enone72012-87-4DTXSID00355163RefChem:298393DTXCID703062235,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one5,5-dimethyl-3-[(2-phenylethyl)amino]cyclohex-2-en-1-one5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one2-Cyclohexen-1-one, 5,5-dimethyl-3-[(2-phenylethyl)amino]-CBMicro_026318Oprea1_018991Oprea1_143050
Show more names
MLS001211408CHEMBL3214456HMS1674A12HMS2819C13STK095944AKOS000622203SMR000516524BIM-0026548.P001
Database identifiers
- CAS
72012-87-4- PubChem CID
- 792841
- DTXSID
DTXSID00355163- ChEMBL
CHEMBL3214456- Nikkaji
- J572.377I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 324
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Solubility35.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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