{[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 263082
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(nc(c(c1C)CNC)C)c1c(C)cccc1
• Canonical SMILES: CNCc1c(C)nn(c1C)c1ccccc1C
• InChI: InChI=1S/C14H19N3/c1-10-7-5-6-8-14(10)17-12(3)13(9-15-4)11(2)16-17/h5-8,15H,9H2,1-4H3
• InChIKey: GSGOAIWYGOWBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amine
• Synonyms: {[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD13195963
• PubChem SID: 164318992
• PubChem CID: 45792235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6282306
• LogD (pH = 7.4): 0.7477048
• Log P: 2.461766
• Molar Refractivity: 72.4501 cm^3
• Polarizability: 27.946852 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%