[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 258607
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: N1(c2ncc(cc2)CN)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)CN
• InChI: InChI=1S/C12H20N4/c1-2-15-5-7-16(8-6-15)12-4-3-11(9-13)10-14-12/h3-4,10H,2,5-9,13H2,1H3
• InChIKey: NYCATFJBUBUPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09735019
• PubChem SID: 164314517
• PubChem CID: 16788254

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4478736
• LogD (pH = 7.4): -1.617031
• Log P: 0.78777075
• Molar Refractivity: 67.9153 cm^3
• Polarizability: 25.787912 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.06

Product Information

• Purity: 95%