(4-ethylphenyl)(thiophen-2-yl)methanamine

• ChemBase ID: 249756
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: c1(sccc1)C(c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)C(c1cccs1)N
• InChI: InChI=1S/C13H15NS/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12/h3-9,13H,2,14H2,1H3
• InChIKey: XZZLXEAHTSBXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)(thiophen-2-yl)methanamine
• IUPAC Traditional name: (4-ethylphenyl)(thiophen-2-yl)methanamine
• Synonyms: (4-ethylphenyl)(thien-2-yl)methylamine

Database IDs

• MDL Number: MFCD07324827
• PubChem SID: 164305666
• PubChem CID: 4962656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0136946
• LogD (pH = 7.4): 2.5808234
• Log P: 3.7541258
• Molar Refractivity: 65.3463 cm^3
• Polarizability: 25.562902 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.116

Product Information

• Purity: 95%