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49773-11-7 molecular structure
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4-[2-(diethylamino)ethoxy]benzonitrile

ChemBase ID: 254055
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)OCCN(CC)CC
Canonical SMILES:
CCN(CCOc1ccc(cc1)C#N)CC
InChI:
InChI=1S/C13H18N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-10H2,1-2H3
InChIKey:
JRRGTFWXJNELCC-UHFFFAOYSA-N

Cite this record

CBID:254055 http://www.chembase.cn/molecule-254055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(diethylamino)ethoxy]benzonitrile
IUPAC Traditional name
4-[2-(diethylamino)ethoxy]benzonitrile
Synonyms
4-[2-(diethylamino)ethoxy]benzonitrile
CAS Number
49773-11-7
MDL Number
MFCD09413159
PubChem SID
164309965
PubChem CID
341004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-28572 external link Add to cart Please log in.
Data Source Data ID
PubChem 341004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9180661  LogD (pH = 7.4) 0.5165814 
Log P 2.4039311  Molar Refractivity 65.7591 cm3
Polarizability 25.41831 Å3 Polar Surface Area 36.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.976 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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