3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-phenylpropanamide hydrochloride

• ChemBase ID: 242889
• Molecular Formular: C15H18Cl2N2OS
• Molecular Mass: 345.28722
• Monoisotopic Mass: 344.05168957
• SMILES: s1c(ccc1Cl)C(NC(=O)CC(c1ccccc1)N)C.Cl
• Canonical SMILES: O=C(NC(c1ccc(s1)Cl)C)CC(c1ccccc1)N.Cl
• InChI: InChI=1S/C15H17ClN2OS.ClH/c1-10(13-7-8-14(16)20-13)18-15(19)9-12(17)11-5-3-2-4-6-11;/h2-8,10,12H,9,17H2,1H3,(H,18,19);1H
• InChIKey: WITYRFFBMOOMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-phenylpropanamide hydrochloride
• Synonyms: 3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22578534
• PubChem SID: 164298799
• PubChem CID: 71757102

CALCULATED PROPERTIES

• Acid pKa: 13.44093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31680843
• LogD (pH = 7.4): 1.824257
• Log P: 3.114481
• Molar Refractivity: 81.5905 cm^3
• Polarizability: 32.43767 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%