{[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

• ChemBase ID: 266611
• Molecular Formular: C15H20ClNS
• Molecular Mass: 281.844
• Monoisotopic Mass: 281.10049833
• SMILES: c1(sc(cc1)CNC(C)C)c1cc(ccc1)C.Cl
• Canonical SMILES: CC(NCc1ccc(s1)c1cccc(c1)C)C.Cl
• InChI: InChI=1S/C15H19NS.ClH/c1-11(2)16-10-14-7-8-15(17-14)13-6-4-5-12(3)9-13;/h4-9,11,16H,10H2,1-3H3;1H
• InChIKey: FPTVHFQKZPEOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl({[5-(3-methylphenyl)thiophen-2-yl]methyl})amine hydrochloride
• Synonyms: {[5-(3-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD15209707
• PubChem SID: 164322521
• PubChem CID: 47002755

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1987963
• LogD (pH = 7.4): 2.2749186
• Log P: 4.3752117
• Molar Refractivity: 75.3248 cm^3
• Polarizability: 30.681437 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%