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20529-26-4 molecular structure
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2-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-amine

ChemBase ID: 35582
Molecular Formular: C13H21N3O
Molecular Mass: 235.32534
Monoisotopic Mass: 235.16846231
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)OC)CCN(CC1)CCN
Canonical SMILES:
NCCN1CCN(CC1)c1ccc(cc1)OC
InChI:
InChI=1S/C13H21N3O/c1-17-13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
InChIKey:
AOPSZOVWAGGDCI-UHFFFAOYSA-N

Cite this record

CBID:35582 http://www.chembase.cn/molecule-35582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-amine
IUPAC Traditional name
2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
Synonyms
2-[4-(4-Methoxyphenyl)piperazin-1-yl]ethanamine
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethylamine
CAS Number
20529-26-4
MDL Number
MFCD03030390
PubChem SID
160998889
PubChem CID
1256108

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4317176  LogD (pH = 7.4) -0.98534447 
Log P 0.97375417  Molar Refractivity 70.9497 cm3
Polarizability 27.364342 Å3 Polar Surface Area 41.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.386 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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