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1015845-57-4 molecular structure
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[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

ChemBase ID: 25073
Molecular Formular: C11H21N3O
Molecular Mass: 211.30394
Monoisotopic Mass: 211.16846231
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)CNCCOC
Canonical SMILES:
COCCNCc1c(C)nn(c1C)CC
InChI:
InChI=1S/C11H21N3O/c1-5-14-10(3)11(9(2)13-14)8-12-6-7-15-4/h12H,5-8H2,1-4H3
InChIKey:
ZNINVYRZRSLENF-UHFFFAOYSA-N

Cite this record

CBID:25073 http://www.chembase.cn/molecule-25073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
IUPAC Traditional name
[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
Synonyms
N-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)amine
N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine
CAS Number
1015845-57-4
MDL Number
MFCD08691489
PubChem SID
160988380
PubChem CID
25218859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25218859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2779627  LogD (pH = 7.4) -0.64383394 
Log P 0.60021865  Molar Refractivity 73.7427 cm3
Polarizability 23.841696 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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