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

• ChemBase ID: 266434
• Molecular Formular: C15H20ClNS
• Molecular Mass: 281.844
• Monoisotopic Mass: 281.10049833
• SMILES: c1(sc(cc1)CNC(C)C)c1c(C)cccc1.Cl
• Canonical SMILES: CC(NCc1ccc(s1)c1ccccc1C)C.Cl
• InChI: InChI=1S/C15H19NS.ClH/c1-11(2)16-10-13-8-9-15(17-13)14-7-5-4-6-12(14)3;/h4-9,11,16H,10H2,1-3H3;1H
• InChIKey: DTXMXSPUJWDNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209672
• PubChem SID: 164322344
• PubChem CID: 47002699

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1985586
• LogD (pH = 7.4): 2.2733543
• Log P: 4.3752117
• Molar Refractivity: 75.3248 cm^3
• Polarizability: 30.681253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.291

Product Information

• Purity: 95%