[(5-methylthiophen-2-yl)methyl](propan-2-yl)amine

• ChemBase ID: 263638
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: s1c(ccc1C)CNC(C)C
• Canonical SMILES: CC(NCc1ccc(s1)C)C
• InChI: InChI=1S/C9H15NS/c1-7(2)10-6-9-5-4-8(3)11-9/h4-5,7,10H,6H2,1-3H3
• InChIKey: QSEGGAKJDUJEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylthiophen-2-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(5-methylthiophen-2-yl)methyl]amine
• Synonyms: [(5-methylthiophen-2-yl)methyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD08757428
• PubChem SID: 164319548
• PubChem CID: 16495108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30751562
• LogD (pH = 7.4): 0.79635906
• Log P: 2.8637197
• Molar Refractivity: 50.4196 cm^3
• Polarizability: 19.632328 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%