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133344-77-1 molecular structure
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[(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine

ChemBase ID: 310956
Molecular Formular: C17H20BrNO2
Molecular Mass: 350.2502
Monoisotopic Mass: 349.06774089
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCNCc1ccc(Br)cc1)OC)OC
Canonical SMILES:
COc1cc(CCNCc2ccc(cc2)Br)ccc1OC
InChI:
InChI=1S/C17H20BrNO2/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3
InChIKey:
CRDBMSQADFKTKZ-UHFFFAOYSA-N

Cite this record

CBID:310956 http://www.chembase.cn/molecule-310956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine
IUPAC Traditional name
[(4-bromophenyl)methyl][2-(3,4-dimethoxyphenyl)ethyl]amine
Synonyms
(4-bromobenzyl)[2-(3,4-dimethoxyphenyl)ethyl]amine
CAS Number
133344-77-1
MDL Number
MFCD01135816

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7993467  LogD (pH = 7.4) 1.7234136 
Log P 3.9981391  Molar Refractivity 89.2228 cm3
Polarizability 34.61898 Å3 Polar Surface Area 30.49 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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