MR1

1-(1,3-BENZODIOXOL-5-YL)METHANAMINE

Created:2007-02-06
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count21
Aromatic Bond Count6
2D diagram of MR1

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Chemical Component Summary

Name1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
Systematic Name (OpenEye OEToolkits)1,3-benzodioxol-5-ylmethanamine
FormulaC8 H9 N O2
Molecular Weight151.163
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O1c2ccc(cc2OC1)CN
SMILESCACTVS3.341NCc1ccc2OCOc2c1
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CN)OCO2
Canonical SMILESCACTVS3.341 NCc1ccc2OCOc2c1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1CN)OCO2
InChIInChI1.03 InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
InChIKeyInChI1.03 ZILSBZLQGRBMOR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 75799
CCDC/CSD ADIJIH