methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase ID: 306683
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)c1c(CNC)cccc1
• Canonical SMILES: CNCc1ccccc1n1cccn1
• InChI: InChI=1S/C11H13N3/c1-12-9-10-5-2-3-6-11(10)14-8-4-7-13-14/h2-8,12H,9H2,1H3
• InChIKey: VSVTZPRORRMPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(pyrazol-1-yl)phenyl]methyl})amine
• Synonyms: N-methyl-1-[2-(1H-pyrazol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09055209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5787809
• LogD (pH = 7.4): -0.6331302
• Log P: 1.6174132
• Molar Refractivity: 57.6677 cm^3
• Polarizability: 22.654356 Å^3
• Polar Surface Area: 29.85 Å^2