Home > Compound List > Compound details
103893-37-4 molecular structure
click picture or here to close

2-methyl-4-(piperidin-1-yl)benzaldehyde

ChemBase ID: 16619
Molecular Formular: C13H17NO
Molecular Mass: 203.28018
Monoisotopic Mass: 203.13101417
SMILES and InChIs

SMILES:
c1(N2CCCCC2)cc(c(cc1)C=O)C
Canonical SMILES:
O=Cc1ccc(cc1C)N1CCCCC1
InChI:
InChI=1S/C13H17NO/c1-11-9-13(6-5-12(11)10-15)14-7-3-2-4-8-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey:
VOTIXHXNECBHMR-UHFFFAOYSA-N

Cite this record

CBID:16619 http://www.chembase.cn/molecule-16619.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(piperidin-1-yl)benzaldehyde
IUPAC Traditional name
2-methyl-4-(piperidin-1-yl)benzaldehyde
Synonyms
2-methyl-4-piperidin-1-ylbenzaldehyde
2-Methyl-4-piperidin-1-yl-benzaldehyde
CAS Number
103893-37-4
MDL Number
MFCD02629626
PubChem SID
160979926
PubChem CID
3146241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3146241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1342342  LogD (pH = 7.4) 3.1572776 
Log P 3.1575794  Molar Refractivity 64.2538 cm3
Polarizability 23.610504 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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