2-Chloro-1-[1-(methylamino)cyclohexyl]ethan-1-one
Basic information
- CAS
54044-09-6- Standard SMILES
CNC1(C(=O)CCl)CCCCC1- InChIKey
KSNUEYGNRZVWEM-UHFFFAOYSA-N- Molecular formula
- C9H16ClNO
- Average molar mass
- 189.68 g/mol
- Monoisotopic mass
- 189.0920418
Names & identifiers
- Preferred name
- 2-Chloro-1-[1-(methylamino)cyclohexyl]ethan-1-one
- IUPAC
- 2-chloro-1-[1-(methylamino)cyclohexyl]ethanone
- English name
- Ethanone, 2-chloro-1-[1-(methylamino)cyclohexyl]- (9CI)
- Molecular formula
- C9H16ClNO
- Molecular weight
- 189.68
Names & synonyms
54044-09-62-Chloro-1-[1-(methylamino)cyclohexyl]ethan-1-oneSCHEMBL11855270DTXSID80614881Ethanone, 2-chloro-1-[1-(methylamino)cyclohexyl]-Ethanone, 2-chloro-1-[1-(methylamino)cyclohexyl]- (9CI)
Database identifiers
- CAS
54044-09-6- PubChem CID
- 21494491
- DTXSID
DTXSID80614881
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 269.6 · 269.6±20.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- pka
- 7.42 · 7.42±0.20(Predicted)
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Compound notes
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