[5-(4-methoxyphenyl)thiophen-2-yl]methanamine

• ChemBase ID: 285936
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: c1(sc(cc1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)CN
• InChI: InChI=1S/C12H13NOS/c1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12/h2-7H,8,13H2,1H3
• InChIKey: OYIOHAWUENUXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)thiophen-2-yl]methanamine
• IUPAC Traditional name: [5-(4-methoxyphenyl)thiophen-2-yl]methanamine
• Synonyms: [5-(4-methoxyphenyl)thiophen-2-yl]methanamine

Database IDs

• MDL Number: MFCD16310724
• PubChem SID: 180671467
• PubChem CID: 64311639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37873372
• LogD (pH = 7.4): 1.0008339
• Log P: 2.4981558
• Molar Refractivity: 62.8048 cm^3
• Polarizability: 25.842745 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%