methyl[1-(1-methylpiperidin-4-yl)-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 812647
• Molecular Formular: C13H27N3
• Molecular Mass: 225.37358
• Monoisotopic Mass: 225.22049788
• SMILES: N(C(CN1CCCC1)C1CCN(CC1)C)C
• Canonical SMILES: CNC(C1CCN(CC1)C)CN1CCCC1
• InChI: InChI=1S/C13H27N3/c1-14-13(11-16-7-3-4-8-16)12-5-9-15(2)10-6-12/h12-14H,3-11H2,1-2H3
• InChIKey: KPNNICFJNNQFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(1-methylpiperidin-4-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[1-(1-methylpiperidin-4-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: METHYL-[1-(1-METHYL-PIPERIDIN-4-YL)-2-PYRROLIDIN-1-YL-ETHYL]-AMINE

Database IDs

• CAS Number: 886362-99-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.369025
• LogD (pH = 7.4): -3.947645
• Log P: 0.7787375
• Molar Refractivity: 70.1928 cm^3
• Polarizability: 27.824001 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%