Home > Compound List > Compound details
40171-95-7 molecular structure
click picture or here to close

[(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride

ChemBase ID: 249348
Molecular Formular: C11H18ClNO2
Molecular Mass: 231.71912
Monoisotopic Mass: 231.1026065
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNCC)OC)OC.Cl
Canonical SMILES:
CCNCc1ccc(c(c1)OC)OC.Cl
InChI:
InChI=1S/C11H17NO2.ClH/c1-4-12-8-9-5-6-10(13-2)11(7-9)14-3;/h5-7,12H,4,8H2,1-3H3;1H
InChIKey:
AYWZXYHHYMIZHP-UHFFFAOYSA-N

Cite this record

CBID:249348 http://www.chembase.cn/molecule-249348.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride
IUPAC Traditional name
[(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride
Synonyms
N-(3,4-dimethoxybenzyl)-N-ethylamine hydrochloride
CAS Number
40171-95-7
MDL Number
MFCD07106857
PubChem SID
164305258
PubChem CID
16247894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13217 external link Add to cart Please log in.
Data Source Data ID
PubChem 16247894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6024643  LogD (pH = 7.4) -0.5214125 
Log P 1.57306  Molar Refractivity 56.981 cm3
Polarizability 22.412405 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
180 - 182°C expand Show data source
Hydrophobicity(logP)
1.697 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle