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4524-96-3 molecular structure
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3-(4-ethylpiperazin-1-yl)propan-1-amine

ChemBase ID: 11554
Molecular Formular: C9H21N3
Molecular Mass: 171.28314
Monoisotopic Mass: 171.17354769
SMILES and InChIs

SMILES:
N1(CCN(CC1)CCCN)CC
Canonical SMILES:
NCCCN1CCN(CC1)CC
InChI:
InChI=1S/C9H21N3/c1-2-11-6-8-12(9-7-11)5-3-4-10/h2-10H2,1H3
InChIKey:
XJKFIBMPFSXMBD-UHFFFAOYSA-N

Cite this record

CBID:11554 http://www.chembase.cn/molecule-11554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-ethylpiperazin-1-yl)propan-1-amine
IUPAC Traditional name
3-(4-ethylpiperazin-1-yl)propan-1-amine
Synonyms
3-(4-Ethyl-piperazin-1-yl)-propylamine
3-(4-ethylpiperazin-1-yl)propan-1-amine
3-(4-ethyl-1-piperazinyl)-1-propanamine
CAS Number
4524-96-3
MDL Number
MFCD03030362
PubChem SID
160974861
PubChem CID
3149267

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.2712  LogD (pH = 7.4) -4.0860004 
Log P -0.34292707  Molar Refractivity 53.602 cm3
Polarizability 21.17821 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)
Hydrophobicity(logP)
-0.476 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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