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74698-46-7 molecular structure
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[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](prop-2-yn-1-yl)amine

ChemBase ID: 128375
Molecular Formular: C13H15NO2
Molecular Mass: 217.2637
Monoisotopic Mass: 217.11027873
SMILES and InChIs

SMILES:
CC(NCC#C)Cc1ccc2OCOc2c1
Canonical SMILES:
C#CCNC(Cc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C13H15NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h1,4-5,8,10,14H,6-7,9H2,2H3
InChIKey:
LRYUTPIBTLEDJJ-UHFFFAOYSA-N

Cite this record

CBID:128375 http://www.chembase.cn/molecule-128375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](prop-2-yn-1-yl)amine
IUPAC Traditional name
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](prop-2-yn-1-yl)amine
Synonyms
Methylenedioxypropargylamphetamine
CAS Number
74698-46-7
PubChem SID
162222683
PubChem CID
44719587
Chemspider ID
21106336
Wikipedia Title
Methylenedioxypropargylamphetamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9609264  LogD (pH = 7.4) 0.49294278 
Log P 2.0881474  Molar Refractivity 61.8269 cm3
Polarizability 24.189606 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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