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434309-60-1 molecular structure
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[2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine

ChemBase ID: 311853
Molecular Formular: C13H20BrNO2
Molecular Mass: 302.2074
Monoisotopic Mass: 301.06774089
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)OCCNCCCOC)Br
Canonical SMILES:
COCCCNCCOc1ccc(cc1Br)C
InChI:
InChI=1S/C13H20BrNO2/c1-11-4-5-13(12(14)10-11)17-9-7-15-6-3-8-16-2/h4-5,10,15H,3,6-9H2,1-2H3
InChIKey:
QMWOQZIEBGTDMH-UHFFFAOYSA-N

Cite this record

CBID:311853 http://www.chembase.cn/molecule-311853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine
IUPAC Traditional name
[2-(2-bromo-4-methylphenoxy)ethyl](3-methoxypropyl)amine
Synonyms
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-methoxypropan-1-amine
CAS Number
434309-60-1
MDL Number
MFCD03709071

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) -0.42830136  LogD (pH = 7.4) 0.65762687 
Log P 2.7463293  Molar Refractivity 73.8185 cm3
Polarizability 28.785675 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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