{[5-(4-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

• ChemBase ID: 263987
• Molecular Formular: C15H20ClNS
• Molecular Mass: 281.844
• Monoisotopic Mass: 281.10049833
• SMILES: c1(sc(cc1)CNC(C)C)c1ccc(cc1)C.Cl
• Canonical SMILES: CC(NCc1ccc(s1)c1ccc(cc1)C)C.Cl
• InChI: InChI=1S/C15H19NS.ClH/c1-11(2)16-10-14-8-9-15(17-14)13-6-4-12(3)5-7-13;/h4-9,11,16H,10H2,1-3H3;1H
• InChIKey: NMBDPWQSESLGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl({[5-(4-methylphenyl)thiophen-2-yl]methyl})amine hydrochloride
• Synonyms: {[5-(4-methylphenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196221
• PubChem SID: 164319897
• PubChem CID: 45792466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1978357
• LogD (pH = 7.4): 2.2685673
• Log P: 4.3752117
• Molar Refractivity: 75.3248 cm^3
• Polarizability: 30.68019 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%