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91337-46-1 molecular structure
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2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

ChemBase ID: 25066
Molecular Formular: C11H15N3
Molecular Mass: 189.2569
Monoisotopic Mass: 189.1265975
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(c(c2)C)C)CCN
Canonical SMILES:
NCCc1[nH]c2c(n1)cc(c(c2)C)C
InChI:
InChI=1S/C11H15N3/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12/h5-6H,3-4,12H2,1-2H3,(H,13,14)
InChIKey:
WEGNZFPNBDRSSR-UHFFFAOYSA-N

Cite this record

CBID:25066 http://www.chembase.cn/molecule-25066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
IUPAC Traditional name
2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethanamine
Synonyms
2-(5,6-Dimethyl-1H-benzimidazol-2-yl)ethanamine
CAS Number
91337-46-1
MDL Number
MFCD08691441
PubChem SID
160988373
PubChem CID
19047872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19047872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.915082  H Acceptors
H Donor LogD (pH = 5.5) -1.9737396 
LogD (pH = 7.4) -0.50596064  Log P 1.7222944 
Molar Refractivity 57.5507 cm3 Polarizability 23.352516 Å3
Polar Surface Area 54.7 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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