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86978-98-5 molecular structure
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2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol

ChemBase ID: 118700
Molecular Formular: C11H15N3O
Molecular Mass: 205.2563
Monoisotopic Mass: 205.12151212
SMILES and InChIs

SMILES:
c1(nc2c(n1CC)cccc2)NCCO
Canonical SMILES:
OCCNc1nc2c(n1CC)cccc2
InChI:
InChI=1S/C11H15N3O/c1-2-14-10-6-4-3-5-9(10)13-11(14)12-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,12,13)
InChIKey:
QHZCFFWOJSZWPD-UHFFFAOYSA-N

Cite this record

CBID:118700 http://www.chembase.cn/molecule-118700.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)amino]ethan-1-ol
IUPAC Traditional name
2-[(1-ethyl-1,3-benzodiazol-2-yl)amino]ethanol
Synonyms
2-[(1-Ethyl-1H-benzimidazol-2-yl)amino]ethanol
2-[(1-ethyl-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
CAS Number
86978-98-5
MDL Number
MFCD04374076
PubChem SID
162103169
PubChem CID
2772474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2772474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.583468  H Acceptors
H Donor LogD (pH = 5.5) 0.23058254 
LogD (pH = 7.4) 1.2151636  Log P 1.3069141 
Molar Refractivity 60.5732 cm3 Polarizability 23.687742 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.339 expand Show data source
Hydrophobicity(logP)
1.868 expand Show data source
Purity
95% expand Show data source
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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