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93390-71-7 molecular structure
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1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride

ChemBase ID: 242550
Molecular Formular: C13H20ClNO2
Molecular Mass: 257.7564
Monoisotopic Mass: 257.11825657
SMILES and InChIs

SMILES:
c1(cc(C(=O)C)ccc1O)CN(CC)CC.Cl
Canonical SMILES:
CCN(Cc1cc(ccc1O)C(=O)C)CC.Cl
InChI:
InChI=1S/C13H19NO2.ClH/c1-4-14(5-2)9-12-8-11(10(3)15)6-7-13(12)16;/h6-8,16H,4-5,9H2,1-3H3;1H
InChIKey:
KWWDRZMSBBDDJK-UHFFFAOYSA-N

Cite this record

CBID:242550 http://www.chembase.cn/molecule-242550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
IUPAC Traditional name
1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride
Synonyms
1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride
CAS Number
93390-71-7
MDL Number
MFCD07289841
PubChem SID
164298460
PubChem CID
9551996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11627 external link Add to cart Please log in.
Data Source Data ID
PubChem 9551996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0713444  H Acceptors
H Donor LogD (pH = 5.5) -0.11745846 
LogD (pH = 7.4) 0.52408785  Log P 0.53158396 
Molar Refractivity 66.4816 cm3 Polarizability 25.397625 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
159 - 161°C expand Show data source
Hydrophobicity(logP)
2.297 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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