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

• ChemBase ID: 19104
• Molecular Formular: C12H20N2S
• Molecular Mass: 224.3656
• Monoisotopic Mass: 224.13471965
• SMILES: c1(C(N2CCCCCC2)CN)sccc1
• Canonical SMILES: NCC(c1cccs1)N1CCCCCC1
• InChI: InChI=1S/C12H20N2S/c13-10-11(12-6-5-9-15-12)14-7-3-1-2-4-8-14/h5-6,9,11H,1-4,7-8,10,13H2
• InChIKey: HFJGSTGLKXVXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-Azepan-1-yl-2-thiophen-2-yl-ethylamine

Database IDs

• MDL Number: MFCD08443650
• PubChem SID: 160982411
• PubChem CID: 16461932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1211927
• LogD (pH = 7.4): 0.04093685
• Log P: 2.385242
• Molar Refractivity: 65.8536 cm^3
• Polarizability: 26.03782 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false