1-(4-methylphenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 173832
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1c(ccc(c1)C(CNC(C)C)O)C.Cl
• Canonical SMILES: CC(NCC(c1ccc(cc1)C)O)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-9(2)13-8-12(14)11-6-4-10(3)5-7-11;/h4-7,9,12-14H,8H2,1-3H3;1H
• InChIKey: UZEQWMDSDJGBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-[(propan-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)-1-(4-methylphenyl)ethanol hydrochloride
• Synonyms: 4-Methyl-α-[[(1-methylethyl)amino]methyl]benzenemethanol Hydrochloride; D,L-4'-Methyl-α-(1-isopropylaminomethyl) Benzyl Alcohol, Hydrochloride

Database IDs

• CAS Number: 17267-27-5
• PubChem SID: 164229742
• PubChem CID: 53399069

CALCULATED PROPERTIES

• Acid pKa: 14.15191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0007023
• LogD (pH = 7.4): -7.8925036E-4
• Log P: 2.188064
• Molar Refractivity: 59.4771 cm^3
• Polarizability: 23.465054 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol Water
• Apperance: Pale Yellow Solid
• Melting Point: 122-125°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M314550

Blocks the effect of catecholamines on β-receptors.