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2170-58-3 molecular structure
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(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride

ChemBase ID: 130770
Molecular Formular: C19H24ClNO5
Molecular Mass: 381.85056
Monoisotopic Mass: 381.13430055
SMILES and InChIs

SMILES:
COc1cccc(c1OCCNCC1COc2ccccc2O1)OC.Cl
Canonical SMILES:
COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC.Cl
InChI:
InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H
InChIKey:
KAHMEWANVDFFCQ-UHFFFAOYSA-N

Cite this record

CBID:130770 http://www.chembase.cn/molecule-130770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
IUPAC Traditional name
(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
Synonyms
WB-4101 hydrochloride
2-[(2,6-二甲氧基苯氧乙基)氨基甲基]-1,4-苯并二噁烷 盐酸盐
WB-4101 盐酸盐
CAS Number
2170-58-3
EC Number
218-520-3
MDL Number
MFCD00055187
PubChem SID
162225048
24891507
PubChem CID
11957505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 11957505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.43817058  LogD (pH = 7.4) 1.1404612 
Log P 2.5104492  Molar Refractivity 92.8886 cm3
Polarizability 37.00304 Å3 Polar Surface Area 58.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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