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

• ChemBase ID: 29268
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: s1c(ccc1)CNCCOc1ccccc1
• Canonical SMILES: C(NCc1cccs1)COc1ccccc1
• InChI: InChI=1S/C13H15NOS/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
• InChIKey: LHGWPOOGYIVRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (2-phenoxyethyl)(thiophen-2-ylmethyl)amine
• Synonyms: 2-Phenoxy-N-(2-thienylmethyl)-1-ethanamine

Database IDs

• MDL Number: MFCD10687879
• PubChem SID: 160992575
• PubChem CID: 5093342

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false