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416890-08-9 molecular structure
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[(5-bromo-2-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine

ChemBase ID: 310841
Molecular Formular: C16H17BrClNO
Molecular Mass: 354.66928
Monoisotopic Mass: 353.01820385
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)OC)CNCCc1ccc(Cl)cc1
Canonical SMILES:
COc1ccc(cc1CNCCc1ccc(cc1)Cl)Br
InChI:
InChI=1S/C16H17BrClNO/c1-20-16-7-4-14(17)10-13(16)11-19-9-8-12-2-5-15(18)6-3-12/h2-7,10,19H,8-9,11H2,1H3
InChIKey:
VBXLVNCSGPDPJJ-UHFFFAOYSA-N

Cite this record

CBID:310841 http://www.chembase.cn/molecule-310841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-bromo-2-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
IUPAC Traditional name
[(5-bromo-2-methoxyphenyl)methyl][2-(4-chlorophenyl)ethyl]amine
Synonyms
(5-bromo-2-methoxybenzyl)[2-(4-chlorophenyl)ethyl]amine
CAS Number
416890-08-9
MDL Number
MFCD01135362

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) 1.6700106  LogD (pH = 7.4) 3.045667 
Log P 4.759855  Molar Refractivity 87.5644 cm3
Polarizability 33.98472 Å3 Polar Surface Area 21.26 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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