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13078-76-7 molecular structure
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[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride

ChemBase ID: 151926
Molecular Formular: C11H18ClNO2
Molecular Mass: 231.71912
Monoisotopic Mass: 231.1026065
SMILES and InChIs

SMILES:
CNCCc1ccc(c(c1)OC)OC.Cl
Canonical SMILES:
CNCCc1ccc(c(c1)OC)OC.Cl
InChI:
InChI=1S/C11H17NO2.ClH/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3;/h4-5,8,12H,6-7H2,1-3H3;1H
InChIKey:
BGEONUMCBIQUTQ-UHFFFAOYSA-N

Cite this record

CBID:151926 http://www.chembase.cn/molecule-151926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
IUPAC Traditional name
[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
Synonyms
N-Methylhomoveratrylamine hydrochloride
3,4-Dimethoxy-N-methylphenethylamine hydrochloride
N-甲基高藜芦胺 盐酸盐
3,4-二甲氧基-N-甲基苯乙胺 盐酸盐
CAS Number
13078-76-7
EC Number
235-981-6
MDL Number
MFCD00067697
PubChem SID
24860256
162246072
PubChem CID
197910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
334782 external link Add to cart Please log in.
Data Source Data ID
PubChem 197910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7171509  LogD (pH = 7.4) -1.062478 
Log P 1.5049133  Molar Refractivity 56.9874 cm3
Polarizability 22.337032 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-142 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
SH3237000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3O)2C6H3CH2CH2NHCH3·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 334782 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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