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331970-88-8 molecular structure
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[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine

ChemBase ID: 310861
Molecular Formular: C16H20N2O2
Molecular Mass: 272.3422
Monoisotopic Mass: 272.15247789
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCNCc1ccncc1)OC)OC
Canonical SMILES:
COc1cc(CCNCc2ccncc2)ccc1OC
InChI:
InChI=1S/C16H20N2O2/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
InChIKey:
GIEPYANIVMIXIM-UHFFFAOYSA-N

Cite this record

CBID:310861 http://www.chembase.cn/molecule-310861.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
IUPAC Traditional name
[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine
Synonyms
2-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CAS Number
331970-88-8
MDL Number
MFCD01135673

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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