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3490-06-0 molecular structure
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[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine

ChemBase ID: 121856
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

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

Cite this record

CBID:121856 http://www.chembase.cn/molecule-121856.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
IUPAC Traditional name
[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine
Synonyms
2-(3,4-dimethoxyphenyl)-N-methylethanamine
3,4-Dimethoxy-N-methylphenethylamine
N-Methylhomoveratrylamine
3,4-二甲氧基-N-甲基苯胺
N-甲基-2-(3,4-二甲氧基苯基)乙胺
CAS Number
3490-06-0
EC Number
222-483-9
MDL Number
MFCD00067696
PubChem SID
24860255
162216209
PubChem CID
77039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77039 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)
Boiling Point
160-161 °C/13 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.059 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.533(lit.) 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3O)2C6H3CH2CH2NHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 334774 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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