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

• ChemBase ID: 263285
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: c1(sc(cc1)CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C14H17NS/c1-11(2)15-10-13-8-9-14(16-13)12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3
• InChIKey: PROTYIICNXCUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11629404
• PubChem SID: 164319195
• PubChem CID: 43213873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6853636
• LogD (pH = 7.4): 1.7614228
• Log P: 3.8617904
• Molar Refractivity: 70.2836 cm^3
• Polarizability: 28.916786 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.092

Product Information

• Purity: 95%