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876709-21-6 molecular structure
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1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-amine

ChemBase ID: 18312
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
c12cc(ccc1OCCCO2)C(N)C
Canonical SMILES:
CC(c1ccc2c(c1)OCCCO2)N
InChI:
InChI=1S/C11H15NO2/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8H,2,5-6,12H2,1H3
InChIKey:
ZKYATSWXTBXDHA-UHFFFAOYSA-N

Cite this record

CBID:18312 http://www.chembase.cn/molecule-18312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-amine
IUPAC Traditional name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
Synonyms
1-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-ethyl amine
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CAS Number
876709-21-6
MDL Number
MFCD07801096
PubChem SID
160981619
PubChem CID
6483838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6483838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9123966  LogD (pH = 7.4) -1.0963787 
Log P 1.0886816  Molar Refractivity 54.773 cm3
Polarizability 21.680534 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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