3-amino-N-(2-phenylethyl)propanamide hydrochloride

• ChemBase ID: 124437
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(CCN)NCCc1ccccc1.Cl
• Canonical SMILES: NCCC(=O)NCCc1ccccc1.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10;/h1-5H,6-9,12H2,(H,13,14);1H
• InChIKey: RHKUGPOIZZIMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-phenylethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2-phenylethyl)propanamide hydrochloride
• Synonyms: 3-amino-N-phenethylpropanamide hydrochloride

Database IDs

• PubChem SID: 162218790
• PubChem CID: 51051995

CALCULATED PROPERTIES

• Acid pKa: 16.160992
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.414699
• LogD (pH = 7.4): -1.1921493
• Log P: 0.51940495
• Molar Refractivity: 56.7893 cm^3
• Polarizability: 22.274729 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl