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33543-11-2 molecular structure
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[3-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine

ChemBase ID: 808782
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
N(C)CCCc1cc2c(OCO2)cc1
Canonical SMILES:
CNCCCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C11H15NO2/c1-12-6-2-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7,12H,2-3,6,8H2,1H3
InChIKey:
ZPXKZQIHSNWFNW-UHFFFAOYSA-N

Cite this record

CBID:808782 http://www.chembase.cn/molecule-808782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
IUPAC Traditional name
[3-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
Synonyms
(3-BENZO[1,3]DIOXOL-5-YL-PROPYL)-METHYL-AMINE
CAS Number
33543-11-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26984 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26984 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.341358  LogD (pH = 7.4) -0.8307027 
Log P 1.888058  Molar Refractivity 54.4289 cm3
Polarizability 21.604027 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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