2-(1-amino-2-ethylbutyl)thiophene hydrochloride

• ChemBase ID: 261717
• Molecular Formular: C10H18ClNS
• Molecular Mass: 219.77462
• Monoisotopic Mass: 219.08484826
• SMILES: c1(sccc1)C(N)C(CC)CC.Cl
• Canonical SMILES: CCC(C(c1cccs1)N)CC.Cl
• InChI: InChI=1S/C10H17NS.ClH/c1-3-8(4-2)10(11)9-6-5-7-12-9;/h5-8,10H,3-4,11H2,1-2H3;1H
• InChIKey: PPHVWTQNTNGRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-2-ethylbutyl)thiophene hydrochloride
• IUPAC Traditional name: 2-(1-amino-2-ethylbutyl)thiophene hydrochloride
• Synonyms: 2-(1-amino-2-ethylbutyl)thiophene hydrochloride

Database IDs

• MDL Number: MFCD12912961
• PubChem SID: 164317627
• PubChem CID: 45791873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24122459
• LogD (pH = 7.4): 1.3351073
• Log P: 3.2051032
• Molar Refractivity: 54.0377 cm^3
• Polarizability: 21.558842 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.035

Product Information

• Purity: 95%