Home > Compound List > Compound details
87086-36-0 molecular structure
click picture or here to close

2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine

ChemBase ID: 240121
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
O1c2c(OCC1CCN)cccc2
Canonical SMILES:
NCCC1COc2c(O1)cccc2
InChI:
InChI=1S/C10H13NO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7,11H2
InChIKey:
BIDRHBDWACXXJK-UHFFFAOYSA-N

Cite this record

CBID:240121 http://www.chembase.cn/molecule-240121.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine
IUPAC Traditional name
2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine
Synonyms
2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine
2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-amine
2-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-2-YL)-ETHYLAMINE
CAS Number
87086-36-0
MDL Number
MFCD01659461
PubChem SID
164296031
PubChem CID
55648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 55648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.20677  LogD (pH = 7.4) -1.6002791 
Log P 0.8091214  Molar Refractivity 49.5008 cm3
Polarizability 19.84332 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.55 expand Show data source
Purity
95% expand Show data source
98% 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