2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-amine

• ChemBase ID: 118311
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c1(C(N2CCCC2)CN)cscc1
• Canonical SMILES: NCC(c1cscc1)N1CCCC1
• InChI: InChI=1S/C10H16N2S/c11-7-10(9-3-6-13-8-9)12-4-1-2-5-12/h3,6,8,10H,1-2,4-5,7,11H2
• InChIKey: ARMCXCSVTGOSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethanamine
• Synonyms: [2-pyrrolidin-1-yl-2-(3-thienyl)ethyl]amine

Database IDs

• MDL Number: MFCD09733808
• PubChem SID: 162090055
• PubChem CID: 16787050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8808901
• LogD (pH = 7.4): -0.56522495
• Log P: 1.3636652
• Molar Refractivity: 56.8675 cm^3
• Polarizability: 22.346987 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.253

Product Information

• Purity: 95+%