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40538-81-6 molecular structure
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(2-{[2-(dimethylamino)ethyl]amino}ethyl)dimethylamine

ChemBase ID: 24846
Molecular Formular: C8H21N3
Molecular Mass: 159.27244
Monoisotopic Mass: 159.17354769
SMILES and InChIs

SMILES:
N(CCNCCN(C)C)(C)C
Canonical SMILES:
CN(CCNCCN(C)C)C
InChI:
InChI=1S/C8H21N3/c1-10(2)7-5-9-6-8-11(3)4/h9H,5-8H2,1-4H3
InChIKey:
JPJMSWSYYHNPLD-UHFFFAOYSA-N

Cite this record

CBID:24846 http://www.chembase.cn/molecule-24846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[2-(dimethylamino)ethyl]amino}ethyl)dimethylamine
IUPAC Traditional name
(2-{[2-(dimethylamino)ethyl]amino}ethyl)dimethylamine
Synonyms
N'-[2-(Dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine
(2-{[2-(dimethylamino)ethyl]amino}ethyl)dimethylamine
CAS Number
40538-81-6
MDL Number
MFCD00048016
PubChem SID
160988153
PubChem CID
97514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.838269  LogD (pH = 7.4) -2.8700552 
Log P -0.15558943  Molar Refractivity 50.7316 cm3
Polarizability 20.071333 Å3 Polar Surface Area 18.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.48 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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