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MFCD06366274 molecular structure
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2-(methylamino)-1-(4-methylpiperazin-1-yl)ethan-1-one

ChemBase ID: 35413
Molecular Formular: C8H17N3O
Molecular Mass: 171.24008
Monoisotopic Mass: 171.13716218
SMILES and InChIs

SMILES:
N1(C(=O)CNC)CCN(CC1)C
Canonical SMILES:
CNCC(=O)N1CCN(CC1)C
InChI:
InChI=1S/C8H17N3O/c1-9-7-8(12)11-5-3-10(2)4-6-11/h9H,3-7H2,1-2H3
InChIKey:
CKRGUQFETZTMME-UHFFFAOYSA-N

Cite this record

CBID:35413 http://www.chembase.cn/molecule-35413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylamino)-1-(4-methylpiperazin-1-yl)ethan-1-one
IUPAC Traditional name
2-(methylamino)-1-(4-methylpiperazin-1-yl)ethanone
Synonyms
2-(methylamino)-1-(4-methylpiperazin-1-yl)ethanone
N-Methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amine
MDL Number
MFCD06366274
PubChem SID
160998720
PubChem CID
2574890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2574890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.429935  LogD (pH = 7.4) -2.7341073 
Log P -1.2273661  Molar Refractivity 48.4437 cm3
Polarizability 18.999018 Å3 Polar Surface Area 35.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.272 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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