[(1-benzyl-1H-pyrazol-4-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 250725
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1(ncc(c1)CNC)Cc1ccccc1.Cl
• Canonical SMILES: CNCc1cnn(c1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-13-7-12-8-14-15(10-12)9-11-5-3-2-4-6-11;/h2-6,8,10,13H,7,9H2,1H3;1H
• InChIKey: CZPUTUFCTTYUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzyl-1H-pyrazol-4-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(1-benzylpyrazol-4-yl)methyl](methyl)amine hydrochloride
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD08273545
• PubChem SID: 164306635
• PubChem CID: 20849984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3902923
• LogD (pH = 7.4): 0.018128356
• Log P: 1.6839278
• Molar Refractivity: 72.822 cm^3
• Polarizability: 23.714724 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%
• Salt Data: HCl