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1185293-57-5 molecular structure
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[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride

ChemBase ID: 12653
Molecular Formular: C16H21ClN2O2
Molecular Mass: 308.80314
Monoisotopic Mass: 308.1291556
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CCNCc1ccncc1)OC)OC.Cl
Canonical SMILES:
COc1cc(CCNCc2ccncc2)ccc1OC.Cl
InChI:
InChI=1S/C16H20N2O2.ClH/c1-19-15-4-3-13(11-16(15)20-2)5-10-18-12-14-6-8-17-9-7-14;/h3-4,6-9,11,18H,5,10,12H2,1-2H3;1H
InChIKey:
DMCSXPXFQXTOAP-UHFFFAOYSA-N

Cite this record

CBID:12653 http://www.chembase.cn/molecule-12653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
IUPAC Traditional name
[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
Synonyms
[2-(3,4-Dimethoxy-phenyl)-ethyl]-pyridin-4-yl-methyl-amine hydrochloride
CAS Number
1185293-57-5
MDL Number
MFCD06800597
PubChem SID
160975960
PubChem CID
45074807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45074807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1603343  LogD (pH = 7.4) -0.055379637 
Log P 2.011714  Molar Refractivity 79.4431 cm3
Polarizability 31.03389 Å3 Polar Surface Area 43.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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