Hexedrone
DISCONTINUED. Please see H801615.
- Iupac Name：2-(methylamino)-1-phenylhexan-1-one
- CAS No.: 2169446-41-5
- Molecular Weight：205.3
- Modify Date.: 2022-02-12 11:40
1. Names and Identifiers
- 1.1 Name
- Hexedrone
DISCONTINUED. Please see H801615.
- 1.2 CAS No.
- 2169446-41-5
- 1.3 CID
- 129844496
- 1.4 Molecular Formula
- C13H19NO (isomer)
- 1.5 Inchi
- InChI=1S/C13H19NO/c1-3-4-10-12(14-2)13(15)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3
- 1.6 InChIkey
- BHIZKPHLTVLXIV-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CCCCC(C(=O)C1=CC=CC=C1)NC
- 1.8 Isomers Smiles
- CCCCC(C(=O)C1=CC=CC=C1)NC
2. Other Information
- 2.0 Uses
- Hexedrone, also known as beta-Propylmethcathinone, is a novel synthetic cathinone.
3. Computational chemical data
- Molecular Weight: 205.3g/mol
- Molecular Formula: C13H19NO
- Compound Is Canonicalized: True
- XLogP3-AA: 3
- Exact Mass: 205.146664230
- Monoisotopic Mass: 205.146664230
- Complexity: 185
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 29.1
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAQyAILAAACIAqBSAAACAAAkAAAIiIGIAMgIIDKAlTGEIQAgkAAIiYcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation
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