[(1-methyl-1H-pyrazol-5-yl)methyl](1-phenylethyl)amine

• ChemBase ID: 17428
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(CNC(c2ccccc2)C)n(ncc1)C
• Canonical SMILES: CC(c1ccccc1)NCc1ccnn1C
• InChI: InChI=1S/C13H17N3/c1-11(12-6-4-3-5-7-12)14-10-13-8-9-15-16(13)2/h3-9,11,14H,10H2,1-2H3
• InChIKey: LLBFEICCTQDJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrazol-5-yl)methyl](1-phenylethyl)amine
• IUPAC Traditional name: [(2-methylpyrazol-3-yl)methyl](1-phenylethyl)amine
• Synonyms: (2-Methyl-2H-pyrazol-3-ylmethyl)-(1-phenyl-ethyl)-amine

Database IDs

• MDL Number: MFCD06589866
• PubChem SID: 160980735
• PubChem CID: 3161843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57495844
• LogD (pH = 7.4): 1.1535454
• Log P: 2.020504
• Molar Refractivity: 77.1183 cm^3
• Polarizability: 25.56 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false