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

• ChemBase ID: 173830
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: c1c(ccc(c1)C(O)C(C)NC(C)C)C.Cl
• Canonical SMILES: CC(NC(C(c1ccc(cc1)C)O)C)C.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12;/h5-9,11,13-15H,1-4H3;1H
• InChIKey: LZUVVPRORDRHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-[(propan-2-yl)amino]propan-1-ol hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)-1-(4-methylphenyl)propan-1-ol hydrochloride
• Synonyms: 1-(4'-Methylphenyl)-2-isopropylamino-propanol Hydrochloride; α-[1-(Isopropylamino)ethyl]-p-methylbenzyl Alcohol Hydrochloride; D,L-erythro-4'-Methyl-α-(1-isopropylaminoethyl) Benzyl Alcohol Hydrochloride

Database IDs

• CAS Number: 13549-69-4
• PubChem SID: 164229740
• PubChem CID: 53399070

CALCULATED PROPERTIES

• Acid pKa: 13.91862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5938138
• LogD (pH = 7.4): 0.33308247
• Log P: 2.604639
• Molar Refractivity: 63.8959 cm^3
• Polarizability: 25.311312 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

DETAILS

Toronto Research Chemicals - M314500

Blocks the effect of catecholamines on β-receptors.