Home > Compound List > Compound details
859850-88-7 molecular structure
click picture or here to close

3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

ChemBase ID: 92502
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
N1(CCN(CC1)C)Cc1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)CN1CCN(CC1)C
InChI:
InChI=1S/C13H18N2O/c1-14-5-7-15(8-6-14)10-12-3-2-4-13(9-12)11-16/h2-4,9,11H,5-8,10H2,1H3
InChIKey:
KKYYCUZQPBFXKD-UHFFFAOYSA-N

Cite this record

CBID:92502 http://www.chembase.cn/molecule-92502.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
IUPAC Traditional name
3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
Synonyms
3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
3-[(4-Methylpiperazin-1-yl)methyl]benzaldehyde 95%
CAS Number
859850-88-7
MDL Number
MFCD08271925
PubChem SID
162079200
PubChem CID
18525774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5428774  LogD (pH = 7.4) 1.1050985 
Log P 1.4742645  Molar Refractivity 67.2348 cm3
Polarizability 25.604618 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle