[4-(4-methoxyphenyl)thiophen-2-yl]methanamine

• ChemBase ID: 285934
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: c1(cc(sc1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(c1)CN
• InChI: InChI=1S/C12H13NOS/c1-14-11-4-2-9(3-5-11)10-6-12(7-13)15-8-10/h2-6,8H,7,13H2,1H3
• InChIKey: NAKRBYHNIKUDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [4-(4-methoxyphenyl)thiophen-2-yl]methanamine
• Synonyms: [4-(4-methoxyphenyl)thiophen-2-yl]methanamine

Database IDs

• MDL Number: MFCD20295608
• PubChem SID: 180671465
• PubChem CID: 64311449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37472942
• LogD (pH = 7.4): 1.0063367
• Log P: 2.5014498
• Molar Refractivity: 63.0207 cm^3
• Polarizability: 25.836267 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%