2-methyl-5-(propan-2-yl)-1-benzothiophen-3-amine

• ChemBase ID: 236939
• Molecular Formular: C12H15NS
• Molecular Mass: 205.3192
• Monoisotopic Mass: 205.09252049
• SMILES: c12c(c(sc1ccc(c2)C(C)C)C)N
• Canonical SMILES: CC(c1ccc2c(c1)c(N)c(s2)C)C
• InChI: InChI=1S/C12H15NS/c1-7(2)9-4-5-11-10(6-9)12(13)8(3)14-11/h4-7H,13H2,1-3H3
• InChIKey: FYXYDQJMLDHWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)-1-benzothiophen-3-amine
• IUPAC Traditional name: 5-isopropyl-2-methyl-1-benzothiophen-3-amine
• Synonyms: 2-methyl-5-(propan-2-yl)-1-benzothiophen-3-amine

Database IDs

• MDL Number: MFCD22196632
• PubChem SID: 164292849
• PubChem CID: 71755814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9112146
• LogD (pH = 7.4): 3.9112146
• Log P: 3.9112146
• Molar Refractivity: 63.3456 cm^3
• Polarizability: 24.8575 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.021

Product Information

• Purity: 95%