4-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 101523
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: s1c(ccc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C11H11NS/c12-10-5-3-9(4-6-10)8-11-2-1-7-13-11/h1-7H,8,12H2
• InChIKey: PIJZLXNJWCKMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(thiophen-2-ylmethyl)aniline
• Synonyms: 4-(thien-2-ylmethyl)aniline

Database IDs

• CAS Number: 129136-65-8
• MDL Number: MFCD11610554
• PubChem SID: 162088837
• PubChem CID: 20063869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1208303
• LogD (pH = 7.4): 3.148629
• Log P: 3.1489952
• Molar Refractivity: 57.5395 cm^3
• Polarizability: 21.477438 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%