[1-methyl-2-(thiophen-2-yl)piperidin-3-yl]methanamine

• ChemBase ID: 278953
• Molecular Formular: C11H18N2S
• Molecular Mass: 210.33902
• Monoisotopic Mass: 210.11906959
• SMILES: N1(C(c2sccc2)C(CN)CCC1)C
• Canonical SMILES: NCC1CCCN(C1c1cccs1)C
• InChI: InChI=1S/C11H18N2S/c1-13-6-2-4-9(8-12)11(13)10-5-3-7-14-10/h3,5,7,9,11H,2,4,6,8,12H2,1H3
• InChIKey: DPKWXOKHANQUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-2-(thiophen-2-yl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-methyl-2-(thiophen-2-yl)piperidin-3-yl]methanamine
• Synonyms: [1-methyl-2-(thiophen-2-yl)piperidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD19644628
• PubChem SID: 164334863
• PubChem CID: 54595055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2186794
• LogD (pH = 7.4): -1.9521725
• Log P: 1.6006263
• Molar Refractivity: 61.2618 cm^3
• Polarizability: 24.19374 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%