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14133-98-3 molecular structure
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{2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine hydrochloride

ChemBase ID: 172752
Molecular Formular: C17H24ClNO3
Molecular Mass: 325.83036
Monoisotopic Mass: 325.14447131
SMILES and InChIs

SMILES:
c1ccc(c2c1c(ccc2)OCC(CNC(C)C)O)OC.Cl
Canonical SMILES:
COc1cccc2c1cccc2OCC(CNC(C)C)O.Cl
InChI:
InChI=1S/C17H23NO3.ClH/c1-12(2)18-10-13(19)11-21-17-9-5-6-14-15(17)7-4-8-16(14)20-3;/h4-9,12-13,18-19H,10-11H2,1-3H3;1H
InChIKey:
FEWDJEPNDLNVLJ-UHFFFAOYSA-N

Cite this record

CBID:172752 http://www.chembase.cn/molecule-172752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(propan-2-yl)amine hydrochloride
IUPAC Traditional name
{2-hydroxy-3-[(5-methoxynaphthalen-1-yl)oxy]propyl}(isopropyl)amine hydrochloride
Synonyms
1-[(5-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol Hydrochloride
1-(Isopropylamino)-3-[(5-methoxy-1-naphthyl)oxy]-2-propanol Hydrochloride
5-Methoxy Propranolol Hydrochloride
CAS Number
14133-98-3
PubChem SID
164228662
PubChem CID
71750008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M226450 external link Add to cart
PubChem 71750008 external link
Data Source Data ID Price
TRC
M226450 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.08793  H Acceptors
H Donor LogD (pH = 5.5) -0.7672071 
LogD (pH = 7.4) 0.20078613  Log P 2.4260247 
Molar Refractivity 83.2889 cm3 Polarizability 34.251045 Å3
Polar Surface Area 50.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M226450 external link
Protected Propranolol metabolite.

REFERENCES

REFERENCES

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  • • Oatis, J., et al.: J. Med. Chem., 24, 309 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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