2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 258093
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(cc1C)C)c1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C13H17N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7-8,14H2,1-2H3
• InChIKey: LBJNLRDAEIHAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
• Synonyms: 2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]ethanamine

Database IDs

• MDL Number: MFCD08443148
• PubChem SID: 164314003
• PubChem CID: 16769902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2093391
• LogD (pH = 7.4): -0.543086
• Log P: 1.8044255
• Molar Refractivity: 67.3893 cm^3
• Polarizability: 26.101301 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%