methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride

• ChemBase ID: 261101
• Molecular Formular: C14H21Cl2N3
• Molecular Mass: 302.24264
• Monoisotopic Mass: 301.11125305
• SMILES: n1(c(cc(n1)CCCNC)c1ccccc1)C.Cl.Cl
• Canonical SMILES: CNCCCc1cc(n(n1)C)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H19N3.2ClH/c1-15-10-6-9-13-11-14(17(2)16-13)12-7-4-3-5-8-12;;/h3-5,7-8,11,15H,6,9-10H2,1-2H3;2*1H
• InChIKey: YKIVLXCSRAEBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: methyl[3-(1-methyl-5-phenylpyrazol-3-yl)propyl]amine dihydrochloride
• Synonyms: methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD12912793
• PubChem SID: 164317011
• PubChem CID: 45791709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0919106
• LogD (pH = 7.4): -0.49454248
• Log P: 2.133827
• Molar Refractivity: 82.1553 cm^3
• Polarizability: 28.734468 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%