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

• ChemBase ID: 263443
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: c1(c(ccs1)C)CNC(C)C
• Canonical SMILES: CC(NCc1sccc1C)C
• InChI: InChI=1S/C9H15NS/c1-7(2)10-6-9-8(3)4-5-11-9/h4-5,7,10H,6H2,1-3H3
• InChIKey: SPXWKQPRAOWJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylthiophen-2-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(3-methylthiophen-2-yl)methyl]amine
• Synonyms: [(3-methylthiophen-2-yl)methyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD09694047
• PubChem SID: 164319353
• PubChem CID: 16495111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4462359
• LogD (pH = 7.4): 0.6237032
• Log P: 2.7312803
• Molar Refractivity: 50.4045 cm^3
• Polarizability: 19.628736 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%