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36467-25-1 molecular structure
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2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethan-1-one

ChemBase ID: 161583
Molecular Formular: C16H17NO3
Molecular Mass: 271.31108
Monoisotopic Mass: 271.12084341
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)CN(Cc1ccccc1)C)O)O
Canonical SMILES:
CN(CC(=O)c1ccc(c(c1)O)O)Cc1ccccc1
InChI:
InChI=1S/C16H17NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,18-19H,10-11H2,1H3
InChIKey:
LVERDXLUFRHUKR-UHFFFAOYSA-N

Cite this record

CBID:161583 http://www.chembase.cn/molecule-161583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-[benzyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
Synonyms
1-(3,4-Dihydroxyphenyl)-2-[methyl(phenylmethyl)amino]ethanone
α-Benzylmethylamino-3,4-dihydroxyacetophenone
2-(Benzylmethylamino)-3',4'-dihydroxyacetophenone
CAS Number
36467-25-1
PubChem SID
162255718
PubChem CID
11254260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285620 external link Add to cart
PubChem 11254260 external link
Data Source Data ID Price
TRC
B285620 external link Add to cart Please log in.
Data Source Data ID
PubChem 11254260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.909081  H Acceptors
H Donor LogD (pH = 5.5) 1.1473294 
LogD (pH = 7.4) 2.2894368  Log P 2.2339637 
Molar Refractivity 78.4642 cm3 Polarizability 30.071894 Å3
Polar Surface Area 60.77 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 - B285620 external link
Ephedrine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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