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1095714-91-2 molecular structure
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4-{2-[benzyl(methyl)amino]-1-hydroxyethyl}benzene-1,2-diol

ChemBase ID: 161438
Molecular Formular: C16H19NO3
Molecular Mass: 273.32696
Monoisotopic Mass: 273.13649347
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(O)CN(Cc1ccccc1)C)O)O
Canonical SMILES:
CN(CC(c1ccc(c(c1)O)O)O)Cc1ccccc1
InChI:
InChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3
InChIKey:
YENHZTNWVCNPRW-UHFFFAOYSA-N

Cite this record

CBID:161438 http://www.chembase.cn/molecule-161438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[benzyl(methyl)amino]-1-hydroxyethyl}benzene-1,2-diol
IUPAC Traditional name
4-{2-[benzyl(methyl)amino]-1-hydroxyethyl}benzene-1,2-diol
Synonyms
4-[1-Hydroxy-2-[methyl(phenylmethyl)amino]ethyl]-1,2-benzenediol
N-Benzyl Epinephrine
rac Adrenaline Impurity D
N-Benzyl Epinephrine
CAS Number
1095714-91-2
PubChem SID
162255573
PubChem CID
22005903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B276400 external link Add to cart
PubChem 22005903 external link
Data Source Data ID Price
TRC
B276400 external link Add to cart Please log in.
Data Source Data ID
PubChem 22005903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.374966  H Acceptors
H Donor LogD (pH = 5.5) -0.7167009 
LogD (pH = 7.4) 0.9338953  Log P 1.966029 
Molar Refractivity 79.1376 cm3 Polarizability 30.635714 Å3
Polar Surface Area 63.93 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 - B276400 external link
N-Benzyl Epinephrine is an impurity of Epinephrine (E588580).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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