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55543-73-2 molecular structure
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[2-(azepan-1-yl)ethyl](ethyl)amine

ChemBase ID: 25098
Molecular Formular: C10H22N2
Molecular Mass: 170.29508
Monoisotopic Mass: 170.17829871
SMILES and InChIs

SMILES:
N1(CCNCC)CCCCCC1
Canonical SMILES:
CCNCCN1CCCCCC1
InChI:
InChI=1S/C10H22N2/c1-2-11-7-10-12-8-5-3-4-6-9-12/h11H,2-10H2,1H3
InChIKey:
XGFQAQPRHSNKRA-UHFFFAOYSA-N

Cite this record

CBID:25098 http://www.chembase.cn/molecule-25098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(azepan-1-yl)ethyl](ethyl)amine
IUPAC Traditional name
[2-(azepan-1-yl)ethyl](ethyl)amine
Synonyms
(2-azepan-1-ylethyl)ethylamine
N-(2-Azepan-1-ylethyl)-N-ethylamine
CAS Number
55543-73-2
MDL Number
MFCD08691566
PubChem SID
160988405
PubChem CID
23008638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23008638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.5552907  LogD (pH = 7.4) -1.3837236 
Log P 1.4775088  Molar Refractivity 54.2041 cm3
Polarizability 21.50448 Å3 Polar Surface Area 15.27 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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