2-(4-methylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-amine

• ChemBase ID: 31105
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: N1(C(c2sccc2)CN)CCC(CC1)C
• Canonical SMILES: NCC(c1cccs1)N1CCC(CC1)C
• InChI: InChI=1S/C12H20N2S/c1-10-4-6-14(7-5-10)11(9-13)12-3-2-8-15-12/h2-3,8,10-11H,4-7,9,13H2,1H3
• InChIKey: HJPGNUUFVKJORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-(4-Methyl-piperidin-1-yl)-2-thiophen-2-yl-ethylamine; 2-(4-methylpiperidin-1-yl)-2-thien-2-ylethanamine

Database IDs

• MDL Number: MFCD06360137
• PubChem SID: 160994412
• PubChem CID: 4352910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1308126
• LogD (pH = 7.4): 0.15347406
• Log P: 2.2276924
• Molar Refractivity: 65.8012 cm^3
• Polarizability: 26.03782 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%