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418773-91-8 molecular structure
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[(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine

ChemBase ID: 310880
Molecular Formular: C13H20BrNO
Molecular Mass: 286.208
Monoisotopic Mass: 285.07282627
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Br)OC)CNC(CC)CC
Canonical SMILES:
CCC(NCc1cc(Br)ccc1OC)CC
InChI:
InChI=1S/C13H20BrNO/c1-4-12(5-2)15-9-10-8-11(14)6-7-13(10)16-3/h6-8,12,15H,4-5,9H2,1-3H3
InChIKey:
SAWSWYRJPRTOIR-UHFFFAOYSA-N

Cite this record

CBID:310880 http://www.chembase.cn/molecule-310880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine
IUPAC Traditional name
[(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine
Synonyms
(5-bromo-2-methoxybenzyl)(1-ethylpropyl)amine
CAS Number
418773-91-8
MDL Number
MFCD01135548

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8040071  LogD (pH = 7.4) 1.974128 
Log P 3.9611037  Molar Refractivity 71.6074 cm3
Polarizability 28.112967 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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