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883549-58-4 molecular structure
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2-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde

ChemBase ID: 18761
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
c1(c(C=O)cccc1OC)OCCN(C)C
Canonical SMILES:
COc1cccc(c1OCCN(C)C)C=O
InChI:
InChI=1S/C12H17NO3/c1-13(2)7-8-16-12-10(9-14)5-4-6-11(12)15-3/h4-6,9H,7-8H2,1-3H3
InChIKey:
RSBAQYRFUAYLDM-UHFFFAOYSA-N

Cite this record

CBID:18761 http://www.chembase.cn/molecule-18761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde
IUPAC Traditional name
2-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde
Synonyms
2-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde
2-(2-Dimethylamino-ethoxy)-3-methoxy-benzaldehyde
CAS Number
883549-58-4
MDL Number
MFCD08146612
PubChem SID
160982068
PubChem CID
6504243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6504243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0098814  LogD (pH = 7.4) 0.7449444 
Log P 1.3890501  Molar Refractivity 63.5875 cm3
Polarizability 24.312283 Å3 Polar Surface Area 38.77 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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