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915920-76-2 molecular structure
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[2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine

ChemBase ID: 312017
Molecular Formular: C10H14BrNO
Molecular Mass: 244.12826
Monoisotopic Mass: 243.02587607
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)OCCNC)C
Canonical SMILES:
CNCCOc1ccc(cc1C)Br
InChI:
InChI=1S/C10H14BrNO/c1-8-7-9(11)3-4-10(8)13-6-5-12-2/h3-4,7,12H,5-6H2,1-2H3
InChIKey:
HUUMBQFGQWPTQP-UHFFFAOYSA-N

Cite this record

CBID:312017 http://www.chembase.cn/molecule-312017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine
IUPAC Traditional name
[2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine
Synonyms
2-(4-bromo-2-methylphenoxy)-N-methylethanamine
CAS Number
915920-76-2
MDL Number
MFCD08691783

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) -0.44236413  LogD (pH = 7.4) 0.6376703 
Log P 2.733345  Molar Refractivity 57.9096 cm3
Polarizability 22.561583 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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