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MFCD07366477 molecular structure
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[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride

ChemBase ID: 91401
Molecular Formular: C8H17Cl2N3
Molecular Mass: 226.14668
Monoisotopic Mass: 225.07995292
SMILES and InChIs

SMILES:
[nH]1nc(C)c(c1C)CCNC.Cl.Cl
Canonical SMILES:
CNCCc1c(C)n[nH]c1C.Cl.Cl
InChI:
InChI=1S/C8H15N3.2ClH/c1-6-8(4-5-9-3)7(2)11-10-6;;/h9H,4-5H2,1-3H3,(H,10,11);2*1H
InChIKey:
FMCSRXYYMNSSMR-UHFFFAOYSA-N

Cite this record

CBID:91401 http://www.chembase.cn/molecule-91401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
IUPAC Traditional name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine dihydrochloride
Synonyms
3,5-Dimethyl-4-[2-(methylamino)ethyl]-1H-pyrazole dihydrochloride
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine dihydrochloride
MDL Number
MFCD07366477
PubChem SID
162078100
PubChem CID
44119708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.281504  H Acceptors
H Donor LogD (pH = 5.5) -2.7617517 
LogD (pH = 7.4) -2.0117946  Log P 0.45537132 
Molar Refractivity 47.4896 cm3 Polarizability 17.630983 Å3
Polar Surface Area 40.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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