(1-phenylethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 29008
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: s1c(ccc1)CNC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C13H15NS/c1-11(12-6-3-2-4-7-12)14-10-13-8-5-9-15-13/h2-9,11,14H,10H2,1H3
• InChIKey: PRHITJFVXXYYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03425023
• PubChem SID: 160992315
• PubChem CID: 2760382

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.631264
• LogD (pH = 7.4): 2.204599
• Log P: 3.585524
• Molar Refractivity: 65.2273 cm^3
• Polarizability: 25.644827 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false