{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride

• ChemBase ID: 15680
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: c1(cccc(c1)CNC)n1nc(cc1C)C.Cl.Cl
• Canonical SMILES: CNCc1cccc(c1)n1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-10-7-11(2)16(15-10)13-6-4-5-12(8-13)9-14-3;;/h4-8,14H,9H2,1-3H3;2*1H
• InChIKey: WXJMWCPMMZNONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride
• IUPAC Traditional name: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride
• Synonyms: [3-(3,5-Dimethyl-1H-pyrazol-1-yl)-benzyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD06800630
• PubChem SID: 160978987
• PubChem CID: 45075001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2611132
• LogD (pH = 7.4): -0.4249357
• Log P: 1.9483446
• Molar Refractivity: 67.4089 cm^3
• Polarizability: 26.18079 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