methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase ID: 101373
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nccc1)Cc1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
• InChIKey: BQLXMVISWVMAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• Synonyms: N-methyl-4-(1H-pyrazol-1-ylmethyl)benzylamine

Database IDs

• CAS Number: 892502-08-8
• MDL Number: MFCD08690302
• PubChem SID: 162089150
• PubChem CID: 18525877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5108505
• LogD (pH = 7.4): -0.55355656
• Log P: 1.6839278
• Molar Refractivity: 72.822 cm^3
• Polarizability: 23.713968 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%