methyl({[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl})amine

• ChemBase ID: 101517
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(Cc2cnccc2)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C13H21N3/c1-14-9-12-4-7-16(8-5-12)11-13-3-2-6-15-10-13/h2-3,6,10,12,14H,4-5,7-9,11H2,1H3
• InChIKey: NGMNACILLKNUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl})amine
• Synonyms: N-methyl-[1-(pyrid-3-ylmethyl)piperid-4-yl]methylamine

Database IDs

• CAS Number: 937796-17-3
• MDL Number: MFCD09966163
• PubChem SID: 162086815
• PubChem CID: 42556105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.4289894
• LogD (pH = 7.4): -3.4257624
• Log P: 0.8013291
• Molar Refractivity: 67.4182 cm^3
• Polarizability: 26.509205 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%