[2-(thiophen-2-yl)ethyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 250361
• Molecular Formular: C11H13NS2
• Molecular Mass: 223.35762
• Monoisotopic Mass: 223.04894142
• SMILES: s1c(ccc1)CCNCc1sccc1
• Canonical SMILES: N(Cc1cccs1)CCc1cccs1
• InChI: InChI=1S/C11H13NS2/c1-3-10(13-7-1)5-6-12-9-11-4-2-8-14-11/h1-4,7-8,12H,5-6,9H2
• InChIKey: HYBVQPGCTVABLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiophen-2-yl)ethyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [2-(thiophen-2-yl)ethyl](thiophen-2-ylmethyl)amine
• Synonyms: N-(2-thien-2-ylethyl)-N-(thien-2-ylmethyl)amine

Database IDs

• CAS Number: 86052-56-4
• MDL Number: MFCD07345661
• PubChem SID: 164306271
• PubChem CID: 7130982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21536975
• LogD (pH = 7.4): 1.3938129
• Log P: 3.3704917
• Molar Refractivity: 62.5638 cm^3
• Polarizability: 24.188913 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%