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444908-92-3 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)[(2-chlorophenyl)methyl]amine

ChemBase ID: 311312
Molecular Formular: C15H14ClNO2
Molecular Mass: 275.73016
Monoisotopic Mass: 275.07130637
SMILES and InChIs

SMILES:
c12c(OCO1)ccc(c2)CNCc1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1CNCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C15H14ClNO2/c16-13-4-2-1-3-12(13)9-17-8-11-5-6-14-15(7-11)19-10-18-14/h1-7,17H,8-10H2
InChIKey:
NMDUSBFKXIOHJS-UHFFFAOYSA-N

Cite this record

CBID:311312 http://www.chembase.cn/molecule-311312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)[(2-chlorophenyl)methyl]amine
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)[(2-chlorophenyl)methyl]amine
Synonyms
(1,3-benzodioxol-5-ylmethyl)(2-chlorobenzyl)amine
CAS Number
444908-92-3
MDL Number
MFCD02177308

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) 0.9477656  LogD (pH = 7.4) 2.6810434 
Log P 3.483346  Molar Refractivity 74.4903 cm3
Polarizability 29.452814 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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