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

• ChemBase ID: 118312
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: c1(C(N2CCCCCC2)CN)cscc1
• Canonical SMILES: NCC(c1cscc1)N1CCCCCC1
• InChI: InChI=1S/C12H20N2S/c13-9-12(11-5-8-15-10-11)14-6-3-1-2-4-7-14/h5,8,10,12H,1-4,6-7,9,13H2
• InChIKey: MAVSVTDHRPZPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735649
• PubChem SID: 162089783
• PubChem CID: 16788886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1939404
• LogD (pH = 7.4): 0.091013856
• Log P: 2.2528026
• Molar Refractivity: 66.0695 cm^3
• Polarizability: 26.034737 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.137

Product Information

• Purity: 95+%