1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 55424
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccccc1C.Cl
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(N)C.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-9-6-4-5-7-13(9)16-11(3)12(8-15-16)10(2)14;/h4-8,10H,14H2,1-3H3;1H
• InChIKey: CHOHGYNHUDTKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethanamine hydrochloride
• Synonyms: {1-[5-Methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]-ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD16039338
• PubChem SID: 162060187
• PubChem CID: 50998513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6501711
• LogD (pH = 7.4): 0.44022432
• Log P: 2.3143904
• Molar Refractivity: 67.5028 cm^3
• Polarizability: 26.183172 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false