3-amino-3-phenyl-N-[1-(thiophen-2-yl)ethyl]propanamide hydrochloride

• ChemBase ID: 243090
• Molecular Formular: C15H19ClN2OS
• Molecular Mass: 310.84216
• Monoisotopic Mass: 310.09066192
• SMILES: C(=O)(CC(c1ccccc1)N)NC(c1sccc1)C.Cl
• Canonical SMILES: O=C(NC(c1cccs1)C)CC(c1ccccc1)N.Cl
• InChI: InChI=1S/C15H18N2OS.ClH/c1-11(14-8-5-9-19-14)17-15(18)10-13(16)12-6-3-2-4-7-12;/h2-9,11,13H,10,16H2,1H3,(H,17,18);1H
• InChIKey: GDBMCLMPJHIGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenyl-N-[1-(thiophen-2-yl)ethyl]propanamide hydrochloride
• IUPAC Traditional name: 3-amino-3-phenyl-N-[1-(thiophen-2-yl)ethyl]propanamide hydrochloride
• Synonyms: 3-amino-3-phenyl-N-[1-(thiophen-2-yl)ethyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD22578588
• PubChem SID: 164299000
• PubChem CID: 71757161

CALCULATED PROPERTIES

• Acid pKa: 14.418785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.45323348
• LogD (pH = 7.4): 1.0542145
• Log P: 2.3444402
• Molar Refractivity: 77.6258 cm^3
• Polarizability: 30.509817 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%