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910395-61-8 molecular structure
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2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

ChemBase ID: 25118
Molecular Formular: C11H15N3
Molecular Mass: 189.2569
Monoisotopic Mass: 189.1265975
SMILES and InChIs

SMILES:
c1(nc2c(n1CC)cccc2)CCN
Canonical SMILES:
NCCc1nc2c(n1CC)cccc2
InChI:
InChI=1S/C11H15N3/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7-8,12H2,1H3
InChIKey:
OUZBQYGEPNWECV-UHFFFAOYSA-N

Cite this record

CBID:25118 http://www.chembase.cn/molecule-25118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
IUPAC Traditional name
2-(1-ethyl-1,3-benzodiazol-2-yl)ethanamine
Synonyms
2-(1-Ethyl-1H-benzimidazol-2-yl)ethanamine
2-(1-Ethyl-1H-benzimidazol-2-yl)ethylamine
2-(2-Aminoethyl)-1-ethyl-1H-benzimidazole
CAS Number
910395-61-8
MDL Number
MFCD08449808
PubChem SID
160988425
PubChem CID
24252551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24252551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9688423  LogD (pH = 7.4) -0.91823024 
Log P 1.2759356  Molar Refractivity 57.1136 cm3
Polarizability 23.434326 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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