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74698-43-4 molecular structure
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2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethan-1-ol

ChemBase ID: 128372
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
c1c2c(ccc1CC(C)NCCO)OCO2
Canonical SMILES:
OCCNC(Cc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C12H17NO3/c1-9(13-4-5-14)6-10-2-3-11-12(7-10)16-8-15-11/h2-3,7,9,13-14H,4-6,8H2,1H3
InChIKey:
SCUUYKMQDUDNBP-UHFFFAOYSA-N

Cite this record

CBID:128372 http://www.chembase.cn/molecule-128372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethan-1-ol
IUPAC Traditional name
2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethanol
Synonyms
3,4-Methylenedioxy-N-hydroxyethylamphetamine
3,4-Methylenedioxy-1-(alpha-methylaminohydroxyethyl)ethane
MDOHET, MDHET, MDHEA
Methylenedioxyhydroxyethylamphetamine
CAS Number
74698-43-4
PubChem SID
162222680
PubChem CID
21645837
Wikipedia Title
Methylenedioxyhydroxyethylamphetamine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.601731  H Acceptors
H Donor LogD (pH = 5.5) -2.0176952 
LogD (pH = 7.4) -1.0102589  Log P 1.1699623 
Molar Refractivity 60.539 cm3 Polarizability 24.06982 Å3
Polar Surface Area 50.72 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

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