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850222-40-1 molecular structure
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(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one

ChemBase ID: 797302
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
C(=O)([C@H](CN(C)C)C)c1cc(ccc1)OC
Canonical SMILES:
COc1cccc(c1)C(=O)[C@H](CN(C)C)C
InChI:
InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKey:
YHCVGGJYRMYIGG-JTQLQIEISA-N

Cite this record

CBID:797302 http://www.chembase.cn/molecule-797302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
IUPAC Traditional name
(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
Synonyms
(S)-3-(DiMethylaMino)-1-(3-Methoxyphenyl)-2-Methylpropan-1-one
CAS Number
850222-40-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6740 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6740 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.078442  H Acceptors
H Donor LogD (pH = 5.5) -0.85689414 
LogD (pH = 7.4) 0.8884976  Log P 2.0447195 
Molar Refractivity 65.6269 cm3 Polarizability 25.475285 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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