[1-methyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methanamine

• ChemBase ID: 275898
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: c1(cn(nc1)C)C1N(CCCC1CN)C
• Canonical SMILES: NCC1CCCN(C1c1cnn(c1)C)C
• InChI: InChI=1S/C11H20N4/c1-14-5-3-4-9(6-12)11(14)10-7-13-15(2)8-10/h7-9,11H,3-6,12H2,1-2H3
• InChIKey: ACMUBJGTOBYWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
• Synonyms: [1-methyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD19381975
• PubChem SID: 164331808
• PubChem CID: 54593908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1205173
• LogD (pH = 7.4): -2.8740623
• Log P: 0.11560498
• Molar Refractivity: 73.2753 cm^3
• Polarizability: 24.10955 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.314

Product Information

• Purity: 95%