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74698-38-7 molecular structure
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[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](butyl)amine

ChemBase ID: 128367
Molecular Formular: C14H21NO2
Molecular Mass: 235.32204
Monoisotopic Mass: 235.15722892
SMILES and InChIs

SMILES:
c1c2c(ccc1CC(C)NCCCC)OCO2
Canonical SMILES:
CCCCNC(Cc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C14H21NO2/c1-3-4-7-15-11(2)8-12-5-6-13-14(9-12)17-10-16-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3
InChIKey:
RDXVRDCQDITVDV-UHFFFAOYSA-N

Cite this record

CBID:128367 http://www.chembase.cn/molecule-128367.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](butyl)amine
IUPAC Traditional name
methylenedioxybutylamphetamine
Synonyms
Methylenedioxybutylamphetamine
CAS Number
74698-38-7
PubChem SID
162222675
PubChem CID
16206440
Chemspider ID
17334605
Wikipedia Title
Methylenedioxybutylamphetamine

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) -0.047849093  LogD (pH = 7.4) 0.40244082 
Log P 3.1839633  Molar Refractivity 68.1203 cm3
Polarizability 27.132328 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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