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418777-13-6 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)[(3-methylphenyl)methyl]amine

ChemBase ID: 310923
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNCc1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)CNCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C16H17NO2/c1-12-3-2-4-13(7-12)9-17-10-14-5-6-15-16(8-14)19-11-18-15/h2-8,17H,9-11H2,1H3
InChIKey:
ZBTXVYBPJZGWDX-UHFFFAOYSA-N

Cite this record

CBID:310923 http://www.chembase.cn/molecule-310923.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-methylphenyl)methyl]amine
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)[(3-methylphenyl)methyl]amine
Synonyms
(1,3-benzodioxol-5-ylmethyl)(3-methylbenzyl)amine
CAS Number
418777-13-6
MDL Number
MFCD01826517

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) 0.3867942  LogD (pH = 7.4) 1.9032527 
Log P 3.3927226  Molar Refractivity 74.7267 cm3
Polarizability 29.365032 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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