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55982-97-3 molecular structure
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3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile

ChemBase ID: 34337
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
c1(c(cc(cc1)CCNCCC#N)OC)OC
Canonical SMILES:
N#CCCNCCc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C13H18N2O2/c1-16-12-5-4-11(10-13(12)17-2)6-9-15-8-3-7-14/h4-5,10,15H,3,6,8-9H2,1-2H3
InChIKey:
ADBWWKCONMODJQ-UHFFFAOYSA-N

Cite this record

CBID:34337 http://www.chembase.cn/molecule-34337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile
IUPAC Traditional name
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propanenitrile
Synonyms
3-{[2-(3,4-Dimethoxyphenyl)ethyl]-amino}propanenitrile
3-[(3,4-dimethoxyphenethyl)amino]propanenitrile
CAS Number
55982-97-3
MDL Number
MFCD00121810
PubChem SID
160997644
PubChem CID
2777380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.93109906  LogD (pH = 7.4) 0.7690762 
Log P 1.2778583  Molar Refractivity 66.7507 cm3
Polarizability 25.861116 Å3 Polar Surface Area 54.28 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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