3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride

• ChemBase ID: 242485
• Molecular Formular: C17H23ClN2OS
• Molecular Mass: 338.89532
• Monoisotopic Mass: 338.12196205
• SMILES: C(=O)(CC(c1ccccc1)N)NC(c1sccc1)C(C)C.Cl
• Canonical SMILES: O=C(NC(c1cccs1)C(C)C)CC(c1ccccc1)N.Cl
• InChI: InChI=1S/C17H22N2OS.ClH/c1-12(2)17(15-9-6-10-21-15)19-16(20)11-14(18)13-7-4-3-5-8-13;/h3-10,12,14,17H,11,18H2,1-2H3,(H,19,20);1H
• InChIKey: VJDGMQJPQDGQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride
• Synonyms: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22566054
• PubChem SID: 164298395
• PubChem CID: 71757028

CALCULATED PROPERTIES

• Acid pKa: 14.193962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4342618
• LogD (pH = 7.4): 1.9417099
• Log P: 3.2319355
• Molar Refractivity: 86.6214 cm^3
• Polarizability: 34.196014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%