Home > Compound List > Compound details
164256570 molecular structure
click picture or here to close

(2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine

ChemBase ID: 200660
Molecular Formular: C20H31NO3
Molecular Mass: 333.46504
Monoisotopic Mass: 333.23039386
SMILES and InChIs

SMILES:
C1(CC(OCC1)(C)C)(C(C)C)CCNCc1cc2c(OCO2)cc1
Canonical SMILES:
CC(C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C)C
InChI:
InChI=1S/C20H31NO3/c1-15(2)20(8-10-24-19(3,4)13-20)7-9-21-12-16-5-6-17-18(11-16)23-14-22-17/h5-6,11,15,21H,7-10,12-14H2,1-4H3
InChIKey:
DMFDYEIPMKZHSB-UHFFFAOYSA-N

Cite this record

CBID:200660 http://www.chembase.cn/molecule-200660.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]amine
PubChem SID
164256570
PubChem CID
3822245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3822245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4734656  LogD (pH = 7.4) 1.3995489 
Log P 3.6720164  Molar Refractivity 95.7261 cm3
Polarizability 38.219013 Å3 Polar Surface Area 39.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle