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166438-88-6 molecular structure
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4-(4-benzylpiperazin-1-yl)benzaldehyde

ChemBase ID: 40380
Molecular Formular: C18H20N2O
Molecular Mass: 280.3642
Monoisotopic Mass: 280.15756327
SMILES and InChIs

SMILES:
N1(c2ccc(C=O)cc2)CCN(Cc2ccccc2)CC1
Canonical SMILES:
O=Cc1ccc(cc1)N1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C18H20N2O/c21-15-17-6-8-18(9-7-17)20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKey:
JDWZUVQRUPAVPK-UHFFFAOYSA-N

Cite this record

CBID:40380 http://www.chembase.cn/molecule-40380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-benzylpiperazin-1-yl)benzaldehyde
IUPAC Traditional name
4-(4-benzylpiperazin-1-yl)benzaldehyde
Synonyms
4-(4-Benzylpiperazin-1-yl)benzaldehyde
4-(4-Benzylpiperazino)benzenecarbaldehyde
CAS Number
166438-88-6
MDL Number
MFCD01765492
PubChem SID
162045143
PubChem CID
2735507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5237262  LogD (pH = 7.4) 3.0911183 
Log P 3.3653848  Molar Refractivity 87.7333 cm3
Polarizability 32.987442 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-75°C expand Show data source
82 - 84 °C expand Show data source
82-84°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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