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

• ChemBase ID: 244777
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2ccncc2)CCC(CC1)CNC
• Canonical SMILES: CNCC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C12H19N3/c1-13-10-11-4-8-15(9-5-11)12-2-6-14-7-3-12/h2-3,6-7,11,13H,4-5,8-10H2,1H3
• InChIKey: CUGFKSMLJYKCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(pyridin-4-yl)piperidin-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(pyridin-4-yl)piperidin-4-yl]methyl})amine
• Synonyms: methyl({[1-(pyridin-4-yl)piperidin-4-yl]methyl})amine

Database IDs

• MDL Number: MFCD16806395
• PubChem SID: 164300687
• PubChem CID: 59597674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2519271
• LogD (pH = 7.4): -2.824737
• Log P: 0.9679762
• Molar Refractivity: 63.3041 cm^3
• Polarizability: 24.264456 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%