Basic information
- CAS
119802-68-5- Standard SMILES
CC(NC(C)(C)C)C(O)c1cccc(Cl)c1- InChIKey
NDPTTXIBLSWNSF-UHFFFAOYSA-N- Molecular formula
- C13H20ClNO
- Average molar mass
- 241.76 g/mol
- Monoisotopic mass
- 241.123342
Names & identifiers
- Preferred name
- 2-(tert-Butylamino)-1-(3-chlorophenyl)propan-1-ol
- IUPAC
- 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
- English name
- 3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
- Molecular formula
- C13H20ClNO
- Molecular weight
- 241.76
Names & synonyms
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol119802-68-5DTXSID50923119RefChem:1062062DTXCID90837448dihydrobupropion3-Chloro-alpha-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanolCHEMBL1304orb3214135SCHEMBL1226819SCHEMBL29465706FDA47843
Show more names
Bupropion metabolite ABenzenemethanol, 3-chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]-
SYB68477SYB81508MFCD00872158ERYTHRO-HYDROBUPROPION(ACTIVE)AKOS015914528AS-6119NS00003757EN300-11708314
Database identifiers
- CAS
119802-68-5- PubChem CID
- 445
- DTXSID
DTXSID50923119- ChEMBL
CHEMBL1304- Nikkaji
- J522.922G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section155.83 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 347.192 · 347.192±27.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.078 · 1.078
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 13.667 · 13.667±0.20(predicted)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesDihydro Bupropion Maleate is a metabolite of Bupropion (B689625), a selective inhibitor of dopamine uptake. An antidepressant of the aminoketone class; aid in smoking cessation.
Suppliers2 total
上海维亦特生物科技有限公司15317051735 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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