N-methyl-1-[2-(pyridin-4-yl)ethyl]piperidin-4-amine

• ChemBase ID: 266827
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCC(CC1)NC)CCc1ccncc1
• Canonical SMILES: CNC1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C13H21N3/c1-14-13-5-10-16(11-6-13)9-4-12-2-7-15-8-3-12/h2-3,7-8,13-14H,4-6,9-11H2,1H3
• InChIKey: WNXBUQKVPFLNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(pyridin-4-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-[2-(pyridin-4-yl)ethyl]piperidin-4-amine
• Synonyms: N-methyl-1-[2-(pyridin-4-yl)ethyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD12799505
• PubChem SID: 164322737
• PubChem CID: 47002838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4551687
• LogD (pH = 7.4): -2.5394244
• Log P: 0.6293895
• Molar Refractivity: 67.3552 cm^3
• Polarizability: 26.43139 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%