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14089-52-2 molecular structure
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[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine

ChemBase ID: 1350
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
O1c2cc(CC(NCC)C)ccc2OC1
Canonical SMILES:
CCNC(Cc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
InChIKey:
PVXVWWANJIWJOO-UHFFFAOYSA-N

Cite this record

CBID:1350 http://www.chembase.cn/molecule-1350.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](ethyl)amine
IUPAC Traditional name
methylenedioxyethylamphetamine
Synonyms
3,4-Methylenedioxy-N-ethylamphetamine
Methylenedioxyethylamphetamine
CAS Number
14089-52-2
82801-81-8
PubChem SID
160964810
46508229
PubChem CID
105039
Chemspider ID
94775
Wikipedia Title
Methylenedioxyethylamphetamine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -1.0109476  LogD (pH = 7.4) -0.4644663 
Log P 2.2168722  Molar Refractivity 58.9953 cm3
Polarizability 23.44563 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.25  LOG S -2.15 
Solubility (Water) 1.46e+00 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Schedule 1 (US) expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB01566 external link
Drug information: illicit; experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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