methyl({[3-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amine

• ChemBase ID: 59508
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: c1(c(scc1)CNC)CN1CCCCC1
• Canonical SMILES: CNCc1sccc1CN1CCCCC1
• InChI: InChI=1S/C12H20N2S/c1-13-9-12-11(5-8-15-12)10-14-6-3-2-4-7-14/h5,8,13H,2-4,6-7,9-10H2,1H3
• InChIKey: WYHLQLIXPKFTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[3-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amine
• Synonyms: N-Methyl-1-[3-(piperidin-1-ylmethyl)-2-thienyl]-methanamine

Database IDs

• MDL Number: MFCD09694065
• PubChem SID: 162064271
• PubChem CID: 16495130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.899767
• LogD (pH = 7.4): -0.870554
• Log P: 2.236239
• Molar Refractivity: 66.8806 cm^3
• Polarizability: 26.034338 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false