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162224393 molecular structure
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[2-(2H-1,3-benzodioxol-5-yl)-1-cyclopropylethyl](methyl)amine

ChemBase ID: 130108
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
C1CC1C(NC)Cc1cc2OCOc2cc1
Canonical SMILES:
CNC(C1CC1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C13H17NO2/c1-14-11(10-3-4-10)6-9-2-5-12-13(7-9)16-8-15-12/h2,5,7,10-11,14H,3-4,6,8H2,1H3
InChIKey:
DNROCNZQNQSVOG-UHFFFAOYSA-N

Cite this record

CBID:130108 http://www.chembase.cn/molecule-130108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2H-1,3-benzodioxol-5-yl)-1-cyclopropylethyl](methyl)amine
IUPAC Traditional name
[2-(2H-1,3-benzodioxol-5-yl)-1-cyclopropylethyl](methyl)amine
Synonyms
UWA-101
PubChem SID
162224393
PubChem CID
17756669
Chemspider ID
27444374
Wikipedia Title
UWA-101

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.946673  LogD (pH = 7.4) -0.46241167 
Log P 2.2838337  Molar Refractivity 61.4401 cm3
Polarizability 24.55798 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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