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1015845-60-9 molecular structure
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(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

ChemBase ID: 25077
Molecular Formular: C8H15N3O
Molecular Mass: 169.2242
Monoisotopic Mass: 169.12151212
SMILES and InChIs

SMILES:
n1n(cc(c1)CNCCOC)C
Canonical SMILES:
COCCNCc1cnn(c1)C
InChI:
InChI=1S/C8H15N3O/c1-11-7-8(6-10-11)5-9-3-4-12-2/h6-7,9H,3-5H2,1-2H3
InChIKey:
QTJBDRHCCNCVDW-UHFFFAOYSA-N

Cite this record

CBID:25077 http://www.chembase.cn/molecule-25077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
IUPAC Traditional name
(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
Synonyms
N-(2-Methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)-methyl]amine
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
CAS Number
1015845-60-9
MDL Number
MFCD08691494
PubChem SID
160988384
PubChem CID
25218861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25218861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9081933  LogD (pH = 7.4) -1.2423754 
Log P -0.08752081  Molar Refractivity 59.2529 cm3
Polarizability 18.479614 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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