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63199-74-6 molecular structure
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2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride

ChemBase ID: 166074
Molecular Formular: C13H20ClNO
Molecular Mass: 241.757
Monoisotopic Mass: 241.12334195
SMILES and InChIs

SMILES:
c1ccccc1C(=O)C(NC(C)(C)C)C.Cl
Canonical SMILES:
CC(C(=O)c1ccccc1)NC(C)(C)C.Cl
InChI:
InChI=1S/C13H19NO.ClH/c1-10(14-13(2,3)4)12(15)11-8-6-5-7-9-11;/h5-10,14H,1-4H3;1H
InChIKey:
OXZBSTLIANDWJA-UHFFFAOYSA-N

Cite this record

CBID:166074 http://www.chembase.cn/molecule-166074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride
IUPAC Traditional name
2-(tert-butylamino)-1-phenylpropan-1-one hydrochloride
Synonyms
2-(tert-Butylamino)propiophenone Hydrochloride
Deschloro Bupropion Hydrochloride
2-[(1,1-Dimethylethyl)amino]-1-phenyl-1-propanone Hydrochloride
CAS Number
63199-74-6
PubChem SID
162260207
PubChem CID
3047298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288545 external link Add to cart
PubChem 3047298 external link
Data Source Data ID Price
TRC
D288545 external link Add to cart Please log in.
Data Source Data ID
PubChem 3047298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.436506  H Acceptors
H Donor LogD (pH = 5.5) 0.004285418 
LogD (pH = 7.4) 1.7232434  Log P 2.662068 
Molar Refractivity 62.8946 cm3 Polarizability 24.823397 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288545 external link
A deschloro analogue of the selective dopamine uptake inhibior Bupropion (B689625) with antidepressant-like activity.

REFERENCES

REFERENCES

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  • • Foley, K. et al.: Drug Dev. Res., 60, 252 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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