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

• ChemBase ID: 19346
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c1(C(N2CCCC2)CN)sccc1
• Canonical SMILES: NCC(c1cccs1)N1CCCC1
• InChI: InChI=1S/C10H16N2S/c11-8-9(10-4-3-7-13-10)12-5-1-2-6-12/h3-4,7,9H,1-2,5-6,8,11H2
• InChIKey: HZLMJMYZCMEADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-pyrrolidin-1-yl-2-thien-2-ylethanamine; 2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine

Database IDs

• CAS Number: 142919-86-6
• MDL Number: MFCD06655137
• PubChem SID: 160982653
• PubChem CID: 3733262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8654993
• LogD (pH = 7.4): -0.5826369
• Log P: 1.4961047
• Molar Refractivity: 56.6516 cm^3
• Polarizability: 22.350054 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.488

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%