2-[(2-hydroxyethyl)amino]-1-phenylpropan-1-ol hydrochloride

• ChemBase ID: 171011
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1cccc(c1)C(C(NCCO)C)O.Cl
• Canonical SMILES: OCCNC(C(c1ccccc1)O)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-9(12-7-8-13)11(14)10-5-3-2-4-6-10;/h2-6,9,11-14H,7-8H2,1H3;1H
• InChIKey: YGIPNGHJLVOBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]-1-phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]-1-phenylpropan-1-ol hydrochloride
• Synonyms: α-[1-[(2-Hydroxyethyl)amino]ethyl]benzenemethanol Hydrochloride; α-[1-[(2-Hydroxyethyl)amino]ethyl]benzyl Alcohol Hydrochloride; NSC 95432; N-2-Hydroxyethyl Norephedrine Hydrochloride (Mixture of Diastereomers)

Database IDs

• CAS Number: 63991-20-8
• PubChem SID: 164226921
• PubChem CID: 12489604

CALCULATED PROPERTIES

• Acid pKa: 13.880291
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4336712
• LogD (pH = 7.4): -1.0011197
• Log P: 0.6277327
• Molar Refractivity: 55.9796 cm^3
• Polarizability: 22.295403 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

DETAILS

Toronto Research Chemicals - H948830

Phenmetrazine intermediate.