2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethan-1-amine

• ChemBase ID: 285267
• Molecular Formular: C13H27N3
• Molecular Mass: 225.37358
• Monoisotopic Mass: 225.22049788
• SMILES: N1(C2CCN(CC2)C)CCC(CC1)CCN
• Canonical SMILES: NCCC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C13H27N3/c1-15-8-5-13(6-9-15)16-10-3-12(2-7-14)4-11-16/h12-13H,2-11,14H2,1H3
• InChIKey: QWBGPJUTFIXFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanamine
• Synonyms: 2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD19634631
• PubChem SID: 180670798
• PubChem CID: 64024751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.856304
• LogD (pH = 7.4): -5.1272464
• Log P: 0.25536907
• Molar Refractivity: 70.317 cm^3
• Polarizability: 27.824001 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.51

Product Information

• Purity: 95%