1-[4-(2-aminoethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 246460
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(=O)(c1ccc(cc1)CCN)C.Cl
• Canonical SMILES: NCCc1ccc(cc1)C(=O)C.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8(12)10-4-2-9(3-5-10)6-7-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: YMKKEUKWLSTFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminoethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(2-aminoethyl)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-(2-aminoethyl)phenyl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD16619118
• PubChem SID: 164302370
• PubChem CID: 13826005

CALCULATED PROPERTIES

• Acid pKa: 16.205746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0469532
• LogD (pH = 7.4): -1.1444684
• Log P: 0.945323
• Molar Refractivity: 49.6892 cm^3
• Polarizability: 19.205038 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%