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

• ChemBase ID: 18804
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1c(nn(c1C)CCNC)C.Cl.Cl
• Canonical SMILES: CNCCn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7-6-8(2)11(10-7)5-4-9-3;;/h6,9H,4-5H2,1-3H3;2*1H
• InChIKey: BCDDYXUHEHAODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amine dihydrochloride
• Synonyms: [2-(3,5-Dimethyl-pyrazol-1-yl)-ethyl]-methyl-amine dihydrochloride

Database IDs

• MDL Number: MFCD08687686
• PubChem SID: 160982111
• PubChem CID: 45075185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8360453
• LogD (pH = 7.4): -1.937002
• Log P: 0.36763394
• Molar Refractivity: 57.427 cm^3
• Polarizability: 17.628962 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false