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355814-90-3 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine

ChemBase ID: 310990
Molecular Formular: C15H14BrNO2
Molecular Mass: 320.18116
Monoisotopic Mass: 319.02079069
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNCc1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)CNCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C15H14BrNO2/c16-13-3-1-2-11(6-13)8-17-9-12-4-5-14-15(7-12)19-10-18-14/h1-7,17H,8-10H2
InChIKey:
YOTNHLVWMFBIMD-UHFFFAOYSA-N

Cite this record

CBID:310990 http://www.chembase.cn/molecule-310990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)[(3-bromophenyl)methyl]amine
Synonyms
(1,3-benzodioxol-5-ylmethyl)(3-bromobenzyl)amine
CAS Number
355814-90-3
MDL Number
MFCD01134841

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) 0.71712077  LogD (pH = 7.4) 2.3113859 
Log P 3.648054  Molar Refractivity 77.3083 cm3
Polarizability 30.310787 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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