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353779-62-1 molecular structure
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[(4-bromophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine

ChemBase ID: 311088
Molecular Formular: C16H18BrNO2
Molecular Mass: 336.22362
Monoisotopic Mass: 335.05209082
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNCc1ccc(Br)cc1)OC)OC
Canonical SMILES:
COc1cc(CNCc2ccc(cc2)Br)ccc1OC
InChI:
InChI=1S/C16H18BrNO2/c1-19-15-8-5-13(9-16(15)20-2)11-18-10-12-3-6-14(17)7-4-12/h3-9,18H,10-11H2,1-2H3
InChIKey:
XKZOYOWPADDVDA-UHFFFAOYSA-N

Cite this record

CBID:311088 http://www.chembase.cn/molecule-311088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-bromophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
IUPAC Traditional name
[(4-bromophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
Synonyms
(4-bromobenzyl)(3,4-dimethoxybenzyl)amine
CAS Number
353779-62-1
MDL Number
MFCD01135914

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) 0.7490652  LogD (pH = 7.4) 2.3164394 
Log P 3.709478  Molar Refractivity 84.4678 cm3
Polarizability 32.858334 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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