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883549-69-7 molecular structure
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3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde

ChemBase ID: 18541
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCC)CN(C)C
Canonical SMILES:
CCOc1ccc(cc1CN(C)C)C=O
InChI:
InChI=1S/C12H17NO2/c1-4-15-12-6-5-10(9-14)7-11(12)8-13(2)3/h5-7,9H,4,8H2,1-3H3
InChIKey:
HDDOOOGDGTZSAO-UHFFFAOYSA-N

Cite this record

CBID:18541 http://www.chembase.cn/molecule-18541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde
IUPAC Traditional name
3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde
Synonyms
3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde
3-Dimethylaminomethyl-4-ethoxy-benzaldehyde
CAS Number
883549-69-7
MDL Number
MFCD08144112
PubChem SID
160981848
PubChem CID
6484651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.22892916  LogD (pH = 7.4) 1.6526719 
Log P 1.8262817  Molar Refractivity 62.3965 cm3
Polarizability 23.627453 Å3 Polar Surface Area 29.54 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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