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1015845-81-4 molecular structure
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[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

ChemBase ID: 25078
Molecular Formular: C9H17N3O
Molecular Mass: 183.25078
Monoisotopic Mass: 183.13716218
SMILES and InChIs

SMILES:
n1n(cc(c1)CNCCOC)CC
Canonical SMILES:
COCCNCc1cnn(c1)CC
InChI:
InChI=1S/C9H17N3O/c1-3-12-8-9(7-11-12)6-10-4-5-13-2/h7-8,10H,3-6H2,1-2H3
InChIKey:
LHQXRLQFAAWQHE-UHFFFAOYSA-N

Cite this record

CBID:25078 http://www.chembase.cn/molecule-25078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
IUPAC Traditional name
[(1-ethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
Synonyms
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine
N-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)amine
CAS Number
1015845-81-4
MDL Number
MFCD08691495
PubChem SID
160988385
PubChem CID
28063605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28063605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.5500185  LogD (pH = 7.4) -0.8835381 
Log P 0.26928714  Molar Refractivity 64.0015 cm3
Polarizability 20.318811 Å3 Polar Surface Area 39.08 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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