(2-phenoxyethyl)(thiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 176396
• Molecular Formular: C13H16ClNOS
• Molecular Mass: 269.79024
• Monoisotopic Mass: 269.06411282
• SMILES: c1ccsc1CNCCOc1ccccc1.Cl
• Canonical SMILES: C(NCc1cccs1)COc1ccccc1.Cl
• InChI: InChI=1S/C13H15NOS.ClH/c1-2-5-12(6-3-1)15-9-8-14-11-13-7-4-10-16-13;/h1-7,10,14H,8-9,11H2;1H
• InChIKey: VWBPDHBABJUNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenoxyethyl)(thiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (2-phenoxyethyl)(thiophen-2-ylmethyl)amine hydrochloride
• Synonyms: N-(2-Phenoxyethyl)-2-thiophenemethanamine Hydrochloride; N-2-Phenoxyethyl-2-thenylamine Hydrochloride; 2-Phenoxyethyl-2,2'-thenylaminoethane, Hydrochloride

Database IDs

• CAS Number: 108876-06-8
• PubChem SID: 164232306
• PubChem CID: 71751539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11262491
• LogD (pH = 7.4): 1.6640933
• Log P: 3.0885255
• Molar Refractivity: 66.7481 cm^3
• Polarizability: 26.301554 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Warm Ethanol
• Apperance: White Solid
• Melting Point: 165-166°C