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40172-12-1 molecular structure
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ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine

ChemBase ID: 25085
Molecular Formular: C9H21N3
Molecular Mass: 171.28314
Monoisotopic Mass: 171.17354769
SMILES and InChIs

SMILES:
N1(CCN(CC1)CCNCC)C
Canonical SMILES:
CCNCCN1CCN(CC1)C
InChI:
InChI=1S/C9H21N3/c1-3-10-4-5-12-8-6-11(2)7-9-12/h10H,3-9H2,1-2H3
InChIKey:
GBJARRZJYPSUAF-UHFFFAOYSA-N

Cite this record

CBID:25085 http://www.chembase.cn/molecule-25085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine
IUPAC Traditional name
ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine
Synonyms
N-ethyl-2-(4-methyl-1-piperazinyl)ethanamine
N-Ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]amine
N-ethyl-2-(4-methylpiperazin-1-yl)ethanamine
CAS Number
40172-12-1
MDL Number
MFCD08691507
PubChem SID
160988392
PubChem CID
10583313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10583313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.804436  LogD (pH = 7.4) -3.3383257 
Log P 0.029693585  Molar Refractivity 53.5112 cm3
Polarizability 21.17821 Å3 Polar Surface Area 18.51 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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