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1266688-86-1 molecular structure
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2-(ethylamino)-1-(4-methylphenyl)propan-1-one hydrochloride

ChemBase ID: 168223
Molecular Formular: C12H18ClNO
Molecular Mass: 227.73042
Monoisotopic Mass: 227.10769188
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)C(C)NCC)C.Cl
Canonical SMILES:
CCNC(C(=O)c1ccc(cc1)C)C.Cl
InChI:
InChI=1S/C12H17NO.ClH/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11;/h5-8,10,13H,4H2,1-3H3;1H
InChIKey:
RQTXXFLUWZXGIE-UHFFFAOYSA-N

Cite this record

CBID:168223 http://www.chembase.cn/molecule-168223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethylamino)-1-(4-methylphenyl)propan-1-one hydrochloride
IUPAC Traditional name
4-methylethcathinone hydrochloride
Synonyms
2-(Ethylamino)-1-(4-methylphenyl)-1-propanone Hydrochloride
4-Methylethcathinone Hydrochloride
rac-N-Ethyl-4-methyl Cathinone Hydrochloride
CAS Number
1266688-86-1
PubChem SID
162262355
PubChem CID
52988258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E679600 external link Add to cart
PubChem 52988258 external link
Data Source Data ID Price
TRC
E679600 external link Add to cart Please log in.
Data Source Data ID
PubChem 52988258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.629927  H Acceptors
H Donor LogD (pH = 5.5) -0.05684886 
LogD (pH = 7.4) 1.6764475  Log P 2.4783375 
Molar Refractivity 58.8788 cm3 Polarizability 22.897295 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 - E679600 external link
Cathinone (C225700) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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