{[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride

• ChemBase ID: 275734
• Molecular Formular: C17H24ClNS
• Molecular Mass: 309.89716
• Monoisotopic Mass: 309.13179845
• SMILES: c1(sc(cc1)CNCC)c1ccc(C(C)(C)C)cc1.Cl
• Canonical SMILES: CCNCc1ccc(s1)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H23NS.ClH/c1-5-18-12-15-10-11-16(19-15)13-6-8-14(9-7-13)17(2,3)4;/h6-11,18H,5,12H2,1-4H3;1H
• InChIKey: BCCSNYJYKVTRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride
• IUPAC Traditional name: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride
• Synonyms: {[5-(4-tert-butylphenyl)thiophen-2-yl]methyl}(ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD19381941
• PubChem SID: 164331644
• PubChem CID: 53530769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8258709
• LogD (pH = 7.4): 2.9633353
• Log P: 4.9902716
• Molar Refractivity: 84.5307 cm^3
• Polarizability: 34.372 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 5.609

Product Information

• Purity: 95%