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801227-61-2 molecular structure
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2-(4-ethylpiperazin-1-yl)aniline

ChemBase ID: 14946
Molecular Formular: C12H19N3
Molecular Mass: 205.29936
Monoisotopic Mass: 205.15789762
SMILES and InChIs

SMILES:
c1(N2CCN(CC2)CC)c(cccc1)N
Canonical SMILES:
CCN1CCN(CC1)c1ccccc1N
InChI:
InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-6-4-3-5-11(12)13/h3-6H,2,7-10,13H2,1H3
InChIKey:
LADVCVCLTOOIQU-UHFFFAOYSA-N

Cite this record

CBID:14946 http://www.chembase.cn/molecule-14946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethylpiperazin-1-yl)aniline
IUPAC Traditional name
2-(4-ethylpiperazin-1-yl)aniline
Synonyms
2-(4-Ethyl-piperazin-1-yl)-phenylamine
2-(4-ethylpiperazin-1-yl)aniline
CAS Number
801227-61-2
MDL Number
MFCD05240215
PubChem SID
160978253
PubChem CID
1096256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1096256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0947213  LogD (pH = 7.4) 0.6812624 
Log P 1.4562912  Molar Refractivity 65.9857 cm3
Polarizability 24.472607 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40 - 42°C expand Show data source
Hydrophobicity(logP)
0.829 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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